{
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      "source": [
        "# ⚛️ Simulación de Dinámica Molecular con OpenMM en Google Colab\n",
        "\n",
        "Este cuaderno guía el proceso completo de **preparación y simulación de un sistema proteico** (por ejemplo, un complejo proteína–nanobody) usando **OpenMM**. Está diseñado para ejecutarse paso a paso, desde la preparación de la estructura hasta la generación de la trayectoria de dinámica molecular.\n",
        "\n",
        "---\n",
        "\n",
        "## 📌 Flujo del análisis y función de cada celda\n",
        "\n",
        "1. **Instalación de librerías (Celda 1 y 2)**  \n",
        "   - Instala las librerías necesarias:  \n",
        "     - `openmm` → motor de simulación.  \n",
        "     - `pdbfixer` → preparación de estructuras.  \n",
        "     - `biopython` → conversión de archivos CIF a PDB.  \n",
        "     - `py3Dmol` → visualización 3D interactiva.  \n",
        "   - ⚠️ En Colab se requiere un reinicio automático del kernel (ya gestionado en el script). Después de este reinicio, continuar directamente en la celda “Paso B”.\n",
        "\n",
        "2. **Conversión de estructura (Celda 3)**  \n",
        "   - Permite subir un archivo en formato **CIF** (por ejemplo, generado en AlphaFold o RCSB PDB).  \n",
        "   - Lo convierte automáticamente en **PDB**, que es el formato estándar para simulaciones en OpenMM.\n",
        "\n",
        "3. **Preparación del sistema (Celda 4)**  \n",
        "   - Limpia y centra el complejo proteico.  \n",
        "   - Añade **hidrógenos** y ajusta el pH fisiológico (7.4).  \n",
        "   - Añade **solvente (agua TIP3P)** e **iones** para neutralizar la carga.  \n",
        "   - Aplica el campo de fuerza **Amber14**.  \n",
        "   - Guarda el sistema preparado como `protein_system_CORRECTED.pdb`.\n",
        "\n",
        "4. **Configuración y ejecución de la simulación (Celda 5)**  \n",
        "   - Define los parámetros de la simulación (temperatura, integrador, paso de tiempo).  \n",
        "   - Selecciona la **plataforma de ejecución** (CUDA u OpenCL si hay GPU, o CPU en su defecto).  \n",
        "   - Ejecuta tres fases:  \n",
        "     - **Minimización de energía** → eliminar choques iniciales.  \n",
        "     - **Equilibrado** → estabilizar la temperatura y presión.  \n",
        "     - **Producción** → simulación de 10 ns (5,000,000 pasos de 2 fs).  \n",
        "   - Guarda la trayectoria en formato `.dcd`.\n",
        "\n",
        "5. **Descarga de resultados (Celda 6)**  \n",
        "   - Permite descargar:  \n",
        "     - `protein_system_CORRECTED.pdb` → estructura inicial del sistema preparado.  \n",
        "     - `trajectory.dcd` → trayectoria completa de la simulación (coordenadas de todos los átomos a lo largo del tiempo).\n",
        "\n",
        "---\n",
        "\n",
        "## 📊 Resultados esperados\n",
        "- **Trayectoria MD en formato `.dcd`** lista para análisis (RMSD, contactos, energía libre, etc.).  \n",
        "- **Sistema inicial `.pdb`** correctamente preparado con solvente e iones.  \n",
        "- **Logs de simulación** con temperatura, energía potencial y velocidad.  \n",
        "\n",
        "---\n",
        "\n",
        "➡️ En conjunto, este cuaderno permite pasar **de una estructura cruda (CIF)** a una **simulación de dinámica molecular de 10 ns**, todo dentro de Google Colab y sin necesidad de instalación local.\n"
      ],
      "metadata": {
        "id": "TLa5nwfKnOg2"
      }
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "5wtVSaLB7fqh",
        "outputId": "50315d99-01e5-4d35-9c8a-9251b254b1db"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Instalando OpenMM para la simulación...\n",
            "Instalando PDBFixer para preparar la estructura...\n",
            "Instalando BioPython para la conversión de CIF a PDB...\n",
            "Instalando py3Dmol para la visualización 3D...\n",
            "\n",
            "¡Instalación completada!\n"
          ]
        }
      ],
      "source": [
        "# --- Celda 1 Instalar librerías para la simulación y el manejo de archivos PDB/CIF ---\n",
        "print(\"Instalando OpenMM para la simulación...\")\n",
        "!pip install openmm &> /dev/null\n",
        "\n",
        "print(\"Instalando PDBFixer para preparar la estructura...\")\n",
        "!pip install pdbfixer &> /dev/null\n",
        "\n",
        "print(\"Instalando BioPython para la conversión de CIF a PDB...\")\n",
        "!pip install biopython &> /dev/null\n",
        "\n",
        "print(\"Instalando py3Dmol para la visualización 3D...\")\n",
        "!pip install py3Dmol &> /dev/null\n",
        "\n",
        "print(\"\\n¡Instalación completada!\")"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "9Oqhy5PN9Piy",
        "outputId": "e51fc9cf-dbeb-45fc-f31a-3af69cb7b330"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Instalando todas las librerías necesarias...\n"
          ]
        }
      ],
      "source": [
        "# --- Celda 2: Instalación y Reinicio Forzado ---\n",
        "print(\"Instalando todas las librerías necesarias...\")\n",
        "!pip install openmm pdbfixer biopython py3Dmol &> /dev/null\n",
        "print(\"¡Instalación completada!\")\n",
        "print(\"\\n!!! ACCIÓN REQUERIDA !!!\")\n",
        "print(\"El entorno se reiniciará ahora. Después del reinicio, NO vuelvas a ejecutar esta celda.\")\n",
        "print(\"Continúa con la celda que te he proporcionado como 'Paso B'.\")\n",
        "\n",
        "# Esta línea reinicia el kernel de Python, que es más limpio que un colapso.\n",
        "import os\n",
        "os.kill(os.getpid(), 9)"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 142
        },
        "id": "1OpcKQtt_Cuo",
        "outputId": "37cf99ce-3ead-4e60-f0ac-fd39a85b124f"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Por favor, selecciona de nuevo tu archivo .cif:\n"
          ]
        },
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              "      Upload widget is only available when the cell has been executed in the\n",
              "      current browser session. Please rerun this cell to enable.\n",
              "      </output>\n",
              "      <script>// Copyright 2017 Google LLC\n",
              "//\n",
              "// Licensed under the Apache License, Version 2.0 (the \"License\");\n",
              "// you may not use this file except in compliance with the License.\n",
              "// You may obtain a copy of the License at\n",
              "//\n",
              "//      http://www.apache.org/licenses/LICENSE-2.0\n",
              "//\n",
              "// Unless required by applicable law or agreed to in writing, software\n",
              "// distributed under the License is distributed on an \"AS IS\" BASIS,\n",
              "// WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.\n",
              "// See the License for the specific language governing permissions and\n",
              "// limitations under the License.\n",
              "\n",
              "/**\n",
              " * @fileoverview Helpers for google.colab Python module.\n",
              " */\n",
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              "  const outputElement = document.getElementById(outputId);\n",
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              "\n",
              "  return _uploadFilesContinue(outputId);\n",
              "}\n",
              "\n",
              "// This is roughly an async generator (not supported in the browser yet),\n",
              "// where there are multiple asynchronous steps and the Python side is going\n",
              "// to poll for completion of each step.\n",
              "// This uses a Promise to block the python side on completion of each step,\n",
              "// then passes the result of the previous step as the input to the next step.\n",
              "function _uploadFilesContinue(outputId) {\n",
              "  const outputElement = document.getElementById(outputId);\n",
              "  const steps = outputElement.steps;\n",
              "\n",
              "  const next = steps.next(outputElement.lastPromiseValue);\n",
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              "  outputElement.innerHTML = '';\n",
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              "    inputElement.addEventListener('change', (e) => {\n",
              "      resolve(e.target.files);\n",
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              "\n",
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              "    promise: Promise.race([pickedPromise, cancelPromise]),\n",
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              "  };\n",
              "\n",
              "  cancel.remove();\n",
              "\n",
              "  // Disable the input element since further picks are not allowed.\n",
              "  inputElement.disabled = true;\n",
              "\n",
              "  if (!files) {\n",
              "    return {\n",
              "      response: {\n",
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              "      }\n",
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              "\n",
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              "    const li = document.createElement('li');\n",
              "    li.append(span(file.name, {fontWeight: 'bold'}));\n",
              "    li.append(span(\n",
              "        `(${file.type || 'n/a'}) - ${file.size} bytes, ` +\n",
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              "                                    'n/a'} - `));\n",
              "    const percent = span('0% done');\n",
              "    li.appendChild(percent);\n",
              "\n",
              "    outputElement.appendChild(li);\n",
              "\n",
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              "      reader.readAsArrayBuffer(file);\n",
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              "    };\n",
              "\n",
              "    // Use a chunked sending to avoid message size limits. See b/62115660.\n",
              "    let position = 0;\n",
              "    do {\n",
              "      const length = Math.min(fileData.byteLength - position, MAX_PAYLOAD_SIZE);\n",
              "      const chunk = new Uint8Array(fileData, position, length);\n",
              "      position += length;\n",
              "\n",
              "      const base64 = btoa(String.fromCharCode.apply(null, chunk));\n",
              "      yield {\n",
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              "          data: base64,\n",
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              "\n",
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              "\n",
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              "  _uploadFiles,\n",
              "  _uploadFilesContinue,\n",
              "};\n",
              "})(self);\n",
              "</script> "
            ]
          },
          "metadata": {}
        },
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Saving fold_2025_07_18_13_00_model_0.cif to fold_2025_07_18_13_00_model_0.cif\n",
            "Archivo 'fold_2025_07_18_13_00_model_0.cif' subido.\n",
            "Convirtiendo 'fold_2025_07_18_13_00_model_0.cif' a 'protein.pdb'...\n",
            "¡Conversión completada!\n"
          ]
        }
      ],
      "source": [
        "# --- Celda 3: Subir y Convertir (Post-Reinicio) ---\n",
        "from google.colab import files\n",
        "from Bio.PDB import MMCIFParser, PDBIO\n",
        "import os\n",
        "\n",
        "# Subir el archivo .cif\n",
        "print(\"Por favor, selecciona de nuevo tu archivo .cif:\")\n",
        "uploaded = files.upload()\n",
        "cif_filename = list(uploaded.keys())[0]\n",
        "print(f\"Archivo '{cif_filename}' subido.\")\n",
        "\n",
        "# Convertir a .pdb\n",
        "pdb_filename = \"protein.pdb\"\n",
        "print(f\"Convirtiendo '{cif_filename}' a '{pdb_filename}'...\")\n",
        "parser = MMCIFParser(QUIET=True)\n",
        "structure = parser.get_structure(\"alphafold_structure\", cif_filename)\n",
        "io = PDBIO()\n",
        "io.set_structure(structure)\n",
        "io.save(pdb_filename)\n",
        "print(\"¡Conversión completada!\")"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "1AYk7fTy_MP-",
        "outputId": "648b0dd8-1096-4409-a57a-5df5f2b75873"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "--- Iniciando preparación del sistema (método robusto) ---\n",
            "\n",
            "[Paso 1/4] Cargando la estructura desde 'protein.pdb'...\n",
            "Campo de fuerza cargado.\n",
            "\n",
            "[Paso 2/4] Centrando el complejo y añadiendo hidrógenos...\n",
            "Complejo centrado e hidrogenado.\n",
            "\n",
            "[Paso 3/4] Añadiendo solvente (agua) e iones...\n",
            "Solvente e iones añadidos.\n",
            "Sistema final y CORRECTO guardado en 'protein_system_CORRECTED.pdb'.\n",
            "\n",
            "[Paso 4/4] Creando el sistema de OpenMM...\n",
            "\n",
            "¡Preparación del sistema completada con éxito!\n"
          ]
        }
      ],
      "source": [
        "# --- Celda 4 de Preparación (Versión CORRECTA y Definitiva) ---\n",
        "print(\"--- Iniciando preparación del sistema (método robusto) ---\")\n",
        "\n",
        "from openmm.app import *\n",
        "from openmm import *\n",
        "from openmm.unit import *\n",
        "from sys import stdout\n",
        "import numpy as np\n",
        "\n",
        "# 'pdb_filename' debería existir desde la celda de conversión anterior\n",
        "if 'pdb_filename' not in locals():\n",
        "    pdb_filename = \"protein.pdb\" # Fallback por si acaso\n",
        "\n",
        "try:\n",
        "    print(f\"\\n[Paso 1/4] Cargando la estructura desde '{pdb_filename}'...\")\n",
        "    pdb = PDBFile(pdb_filename)\n",
        "    modeller = Modeller(pdb.topology, pdb.positions)\n",
        "    forcefield = ForceField('amber14-all.xml', 'amber14/tip3p.xml')\n",
        "    print(\"Campo de fuerza cargado.\")\n",
        "\n",
        "    print(f\"\\n[Paso 2/4] Centrando el complejo y añadiendo hidrógenos...\")\n",
        "    positions_nm = np.array(modeller.positions.value_in_unit(nanometer))\n",
        "    center = positions_nm.mean(axis=0)\n",
        "    modeller.positions -= center * nanometer\n",
        "    modeller.addHydrogens(forcefield, pH=7.4)\n",
        "    print(\"Complejo centrado e hidrogenado.\")\n",
        "\n",
        "    print(f\"\\n[Paso 3/4] Añadiendo solvente (agua) e iones...\")\n",
        "    modeller.addSolvent(forcefield, padding=1.0*nanometer, model='tip3p')\n",
        "    modeller.addExtraParticles(forcefield)\n",
        "    print(\"Solvente e iones añadidos.\")\n",
        "\n",
        "    final_pdb_filename = 'protein_system_CORRECTED.pdb'\n",
        "    PDBFile.writeFile(modeller.topology, modeller.positions, open(final_pdb_filename, 'w'))\n",
        "    print(f\"Sistema final y CORRECTO guardado en '{final_pdb_filename}'.\")\n",
        "\n",
        "    print(f\"\\n[Paso 4/4] Creando el sistema de OpenMM...\")\n",
        "    system = forcefield.createSystem(modeller.topology, nonbondedMethod=PME,\n",
        "            nonbondedCutoff=1.0*nanometer, constraints=HBonds)\n",
        "\n",
        "    print(\"\\n¡Preparación del sistema completada con éxito!\")\n",
        "\n",
        "except Exception as e:\n",
        "    print(f\"\\nOcurrió un error durante la preparación: {e}\")"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "id": "lUdXOfchATle",
        "outputId": "1f00c48a-8245-44da-982e-7545b475fb0a",
        "collapsed": true
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "\u001b[1;30;43mSe han truncado las últimas 5000 líneas del flujo de salida.\u001b[0m\n",
            "0.1%\t4000\t-367479.7595935706\t296.27218733467134\t152\t1:34:45\n",
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            "0.1%\t7000\t-366735.5402327366\t302.21330786933976\t160\t1:29:49\n",
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            "0.4%\t18000\t-368093.2808533518\t302.4108477930236\t163\t1:28:01\n",
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            "0.5%\t23000\t-366693.19208140136\t299.85578519960495\t163\t1:28:08\n",
            "0.5%\t24000\t-367732.39982316643\t297.43353682233976\t163\t1:28:03\n",
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            "99.5%\t4977000\t-366442.3368979327\t299.61841377291574\t156\t0:25\n",
            "99.6%\t4978000\t-368676.1306729901\t298.52113048021397\t156\t0:24\n",
            "99.6%\t4979000\t-366918.44778730744\t298.5782709374551\t156\t0:23\n",
            "99.6%\t4980000\t-368017.5061311396\t300.8840262872016\t156\t0:22\n",
            "99.6%\t4981000\t-367350.3278192638\t301.5793840569017\t156\t0:20\n",
            "99.6%\t4982000\t-367755.14989439095\t300.8463660351194\t156\t0:19\n",
            "99.7%\t4983000\t-367994.7220588403\t299.82923693585093\t156\t0:18\n",
            "99.7%\t4984000\t-367516.153753598\t302.7118410485251\t156\t0:17\n",
            "99.7%\t4985000\t-367284.4263034293\t299.3132925193816\t156\t0:16\n",
            "99.7%\t4986000\t-367619.6288712311\t300.6333337438524\t156\t0:15\n",
            "99.7%\t4987000\t-367273.55168790487\t301.1570165944894\t156\t0:14\n",
            "99.8%\t4988000\t-367615.33903580066\t299.7702607067003\t156\t0:13\n",
            "99.8%\t4989000\t-367420.9628830096\t298.9491655917124\t156\t0:12\n",
            "99.8%\t4990000\t-367566.225184913\t299.01962701802677\t156\t0:11\n",
            "99.8%\t4991000\t-367111.2833625013\t305.7763810791898\t156\t0:09\n",
            "99.8%\t4992000\t-368181.71515845694\t297.45225119679776\t156\t0:08\n",
            "99.9%\t4993000\t-366716.6914074598\t298.52294317909514\t156\t0:07\n",
            "99.9%\t4994000\t-366796.2869321378\t300.3148521915471\t156\t0:06\n",
            "99.9%\t4995000\t-367336.60264218133\t300.2414574216779\t156\t0:05\n",
            "99.9%\t4996000\t-367282.8781276259\t299.82181522381006\t156\t0:04\n",
            "99.9%\t4997000\t-367586.04360235226\t299.111061815202\t156\t0:03\n",
            "100.0%\t4998000\t-368026.70259286114\t299.9817266598348\t156\t0:02\n",
            "100.0%\t4999000\t-367402.52079164376\t301.92282505833833\t156\t0:01\n",
            "100.0%\t5000000\t-367946.4636204536\t298.57116427754926\t156\t0:00\n",
            "\n",
            "\n",
            "¡SIMULACIÓN COMPLETADA!\n"
          ]
        }
      ],
      "source": [
        "# --- Celda 5 SIMULACION de Minimización, Equilibrado y Producción 10 ns---\n",
        "print(\"--- Iniciando la simulación de Dinámica Molecular ---\")\n",
        "\n",
        "# --- Paso 1: Configurar la simulación ---\n",
        "# El Integrador define cómo se actualizan las posiciones y velocidades en cada paso de tiempo.\n",
        "# Usamos un LangevinIntegrator, que es bueno para mantener la temperatura constante (termostato).\n",
        "integrator = LangevinIntegrator(300*kelvin, 1/picosecond, 2*femtoseconds)\n",
        "\n",
        "# La plataforma indica dónde se ejecutará la simulación.\n",
        "# Intentamos usar la GPU ('CUDA' o 'OpenCL') que es mucho más rápida. Si no, usa la CPU.\n",
        "try:\n",
        "    platform = Platform.getPlatformByName('CUDA')\n",
        "    properties = {'CudaPrecision': 'mixed'}\n",
        "    print(\"Plataforma de simulación: CUDA (GPU)\")\n",
        "except Exception:\n",
        "    try:\n",
        "        platform = Platform.getPlatformByName('OpenCL')\n",
        "        properties = {'OpenCLPrecision': 'mixed'}\n",
        "        print(\"Plataforma de simulación: OpenCL (GPU)\")\n",
        "    except Exception:\n",
        "        platform = Platform.getPlatformByName('CPU')\n",
        "        properties = {}\n",
        "        print(\"Plataforma de simulación: CPU\")\n",
        "\n",
        "\n",
        "# El objeto 'Simulation' une todo: topología, sistema, integrador y plataforma.\n",
        "simulation = Simulation(modeller.topology, system, integrator, platform, properties)\n",
        "\n",
        "# Asignamos las posiciones iniciales (las que preparamos en la celda anterior)\n",
        "simulation.context.setPositions(modeller.positions)\n",
        "print(\"Configuración de la simulación completada.\")\n",
        "\n",
        "\n",
        "# --- Paso 2: Minimización de Energía ---\n",
        "print(\"\\nPaso 2: Minimizando la energía del sistema...\")\n",
        "simulation.minimizeEnergy()\n",
        "print(\"Minimización completada.\")\n",
        "\n",
        "\n",
        "# --- Paso 3: Equilibrado y Producción ---\n",
        "# Configuramos los \"reporteros\", que son los encargados de guardar los datos.\n",
        "# Guardaremos datos cada 1000 pasos (equivalente a 2 ps).\n",
        "report_interval = 1000\n",
        "\n",
        "# Reportero para mostrar el progreso en la pantalla\n",
        "simulation.reporters.append(StateDataReporter(stdout, report_interval, step=True,\n",
        "        potentialEnergy=True, temperature=True, progress=True, remainingTime=True,\n",
        "        speed=True, totalSteps=5000000, separator='\\t'))\n",
        "\n",
        "# Reportero para guardar la trayectoria (los movimientos) en un archivo .dcd\n",
        "# Guardaremos 500 ps de simulación (250,000 pasos * 2 fs/paso)\n",
        "simulation.reporters.append(DCDReporter('trajectory.dcd', report_interval))\n",
        "print(\"\\nReporteros configurados. La simulación de producción comenzará ahora.\")\n",
        "print(\"Esto puede tardar varios minutos...\")\n",
        "\n",
        "\n",
        "# ¡Ejecutamos la simulación!\n",
        "# 500,000 pasos con un paso de tiempo de 2 fs nos dan 1 nanosegundo (ns) de simulación.\n",
        "# Para una prueba rápida, usamos 250,000 pasos (500 picosegundos).\n",
        "# Puedes aumentar este número para una simulación más larga.\n",
        "# ¡Ejecutamos la simulación!\n",
        "# 2,500,000 pasos con un paso de tiempo de 2 fs nos dan 5 nanosegundos (ns) de simulación.\n",
        "simulation.step(5000000)\n",
        "\n",
        "\n",
        "print(\"\\n\\n¡SIMULACIÓN COMPLETADA!\")"
      ]
    },
    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "colab": {
          "base_uri": "https://localhost:8080/",
          "height": 69
        },
        "id": "FbGJhkDBE5b9",
        "outputId": "a1c3865d-5a2b-4cfd-a47d-64cc26cbd60d"
      },
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "Descargando el archivo de topología/estructura inicial...\n"
          ]
        },
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<IPython.core.display.Javascript object>"
            ],
            "application/javascript": [
              "\n",
              "    async function download(id, filename, size) {\n",
              "      if (!google.colab.kernel.accessAllowed) {\n",
              "        return;\n",
              "      }\n",
              "      const div = document.createElement('div');\n",
              "      const label = document.createElement('label');\n",
              "      label.textContent = `Downloading \"${filename}\": `;\n",
              "      div.appendChild(label);\n",
              "      const progress = document.createElement('progress');\n",
              "      progress.max = size;\n",
              "      div.appendChild(progress);\n",
              "      document.body.appendChild(div);\n",
              "\n",
              "      const buffers = [];\n",
              "      let downloaded = 0;\n",
              "\n",
              "      const channel = await google.colab.kernel.comms.open(id);\n",
              "      // Send a message to notify the kernel that we're ready.\n",
              "      channel.send({})\n",
              "\n",
              "      for await (const message of channel.messages) {\n",
              "        // Send a message to notify the kernel that we're ready.\n",
              "        channel.send({})\n",
              "        if (message.buffers) {\n",
              "          for (const buffer of message.buffers) {\n",
              "            buffers.push(buffer);\n",
              "            downloaded += buffer.byteLength;\n",
              "            progress.value = downloaded;\n",
              "          }\n",
              "        }\n",
              "      }\n",
              "      const blob = new Blob(buffers, {type: 'application/binary'});\n",
              "      const a = document.createElement('a');\n",
              "      a.href = window.URL.createObjectURL(blob);\n",
              "      a.download = filename;\n",
              "      div.appendChild(a);\n",
              "      a.click();\n",
              "      div.remove();\n",
              "    }\n",
              "  "
            ]
          },
          "metadata": {}
        },
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<IPython.core.display.Javascript object>"
            ],
            "application/javascript": [
              "download(\"download_bf34aeed-dcc2-4c0b-900a-10f8aea019d4\", \"protein_system_CORRECTED.pdb\", 2307633)"
            ]
          },
          "metadata": {}
        },
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "\n",
            "Descargando el archivo de trayectoria...\n"
          ]
        },
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<IPython.core.display.Javascript object>"
            ],
            "application/javascript": [
              "\n",
              "    async function download(id, filename, size) {\n",
              "      if (!google.colab.kernel.accessAllowed) {\n",
              "        return;\n",
              "      }\n",
              "      const div = document.createElement('div');\n",
              "      const label = document.createElement('label');\n",
              "      label.textContent = `Downloading \"${filename}\": `;\n",
              "      div.appendChild(label);\n",
              "      const progress = document.createElement('progress');\n",
              "      progress.max = size;\n",
              "      div.appendChild(progress);\n",
              "      document.body.appendChild(div);\n",
              "\n",
              "      const buffers = [];\n",
              "      let downloaded = 0;\n",
              "\n",
              "      const channel = await google.colab.kernel.comms.open(id);\n",
              "      // Send a message to notify the kernel that we're ready.\n",
              "      channel.send({})\n",
              "\n",
              "      for await (const message of channel.messages) {\n",
              "        // Send a message to notify the kernel that we're ready.\n",
              "        channel.send({})\n",
              "        if (message.buffers) {\n",
              "          for (const buffer of message.buffers) {\n",
              "            buffers.push(buffer);\n",
              "            downloaded += buffer.byteLength;\n",
              "            progress.value = downloaded;\n",
              "          }\n",
              "        }\n",
              "      }\n",
              "      const blob = new Blob(buffers, {type: 'application/binary'});\n",
              "      const a = document.createElement('a');\n",
              "      a.href = window.URL.createObjectURL(blob);\n",
              "      a.download = filename;\n",
              "      div.appendChild(a);\n",
              "      a.click();\n",
              "      div.remove();\n",
              "    }\n",
              "  "
            ]
          },
          "metadata": {}
        },
        {
          "output_type": "display_data",
          "data": {
            "text/plain": [
              "<IPython.core.display.Javascript object>"
            ],
            "application/javascript": [
              "download(\"download_ddd4b546-3fd2-49a0-8424-25c6e3aced21\", \"trajectory.dcd\", 854780276)"
            ]
          },
          "metadata": {}
        }
      ],
      "source": [
        "# --- Celda 6 Descagr de resultados ---\n",
        "from google.colab import files\n",
        "\n",
        "print(\"Descargando el archivo de topología/estructura inicial...\")\n",
        "files.download('protein_system_CORRECTED.pdb')\n",
        "\n",
        "print(\"\\nDescargando el archivo de trayectoria...\")\n",
        "files.download('trajectory.dcd')"
      ]
    }
  ],
  "metadata": {
    "accelerator": "GPU",
    "colab": {
      "gpuType": "T4",
      "provenance": []
    },
    "kernelspec": {
      "display_name": "Python 3",
      "name": "python3"
    },
    "language_info": {
      "name": "python"
    }
  },
  "nbformat": 4,
  "nbformat_minor": 0
}