OFFICIAL: AnteChamber PYthon Parser interfacE
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Jan 13, 2026 - Python
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charmm
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a python package for the interfacial analysis of molecular simulations
python molecular-dynamics openmm scientific-computing data-analysis lammps charmm simulations molecular-simulations namd gromacs interfaces mdanalysis mdtraj willard-chandler interfacial-atoms sasa
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Jan 26, 2026 - Python
Self explained tutorial for molecular dynamics simulation using gromacs
simulation hpc dynamics molecular-dynamics molecular-simulation pca molecular-dynamics-simulation complex charmm molecular hpc-clusters molecular-mechanics freeenergy proteinligand lipidbilayer
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Nov 16, 2024 - Shell
Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.
molecular-dynamics openmm molecular-simulation thermodynamics lammps charmm force-field namd gromacs tinker opls-aa
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Aug 2, 2018
A Package for Parametrization of Molecular Mechanics Force Fields
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Nov 13, 2022 - Python
Framework for the rapid modeling glycans and glycoproteins.
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Sep 29, 2023 - Rich Text Format
Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.
automation bioinformatics job-scheduler molecular-dynamics slurm sge torque scientific-computing high-performance-computing supercomputer lammps charmm pbs-pro job-queue lsf-jobs namd gromacs job-submission biosimulation amber
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Jan 23, 2026 - Python
Automatic CHARMM-GUI browser interaction with Python
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Mar 20, 2023 - Python
This code adds custom-made amino acids to the GROMACS forcefield directory.
simulation molecular-dynamics molecular-simulation molecular-dynamics-simulation charmm gromacs amber md-simulations charmm-gui acpype
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Aug 1, 2024 - Python
Tutorial for converting NAMD psf/pdb files to CHARMM PSF/CRD (credit attributed where appropriate to the AMAZING humans who developed these scripts)
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Feb 2, 2025
A multi-purpose tool for automated setup of MD systems (e.g. for transformato) and local, menu-based rerunning of CHARMM-GUI input scripts for CHARMM
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Jun 30, 2025 - Python
CodeEntropy is a python package and a collection of scripts that can be used to compute entropy using the multiscale-cell-correlation (MCC) theory from MD simulations.
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Apr 12, 2023
Parametrize a LAMMPS data file with a CHARMM force field
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May 18, 2016 - Perl
This repository provides the latest benchmarks for the CHARMM/pyCHARMM program on GPUs
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Jan 6, 2025 - Rich Text Format
Perform molecular dynamics experiments (MD) with NAMD on colab
bioinformatics simulation pdb dynamics minimization molecular-dynamics protein charmm namd isoforms md moleculardynamics biotechnology mutants dynamicssimulation groomacs equilibration
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Aug 20, 2022 - Jupyter Notebook
⌨️ The CHARMM programming language IDE submodule for SNU Programming Tools (2D Mode)
web-development programming web-ide gplv3 ide charmm snu gpl3 snu2d-programmingtools snu-2d snu-programming-tools snu-2d-programmingtools snu-development snu-2d-programming-tools snuprogrammingtools snu2dprogrammingtools snu-project snu2dprogramming-tools charmm-lang charmm-language
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Sep 26, 2025 - HTML
📚️ A repository for showcasing my knowledge of the CHARMM programming language, and continuing to learn the language.
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Sep 26, 2025 - HTML
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