namd
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Perform molecular dynamics experiments (MD) with NAMD on colab
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Aug 20, 2022 - Jupyter Notebook
MDFF-EnTK: Scalable Adaptive Protein Ensemble Refinement Integrating Flexible Fitting
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Jun 8, 2023 - Slash
xBFreE is a powerful and versatile tool for computing the Binding Free Energies using a variety of methods across popular Molecular Dynamics programs
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Nov 14, 2023 - Python
Bash-based scripts to allow MD simulations with multiple stages using a single major configuration file.
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Feb 23, 2024 - Tcl
Config file generator for easier simulations with the Nanoscale Molecular Dynamics (NAMD) software.
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May 21, 2024 - Python
study of external electric fields' effects on the tubulin dimer via MD
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Dec 3, 2018 - Tcl
a VScode syntax highlight tool for molecular dynamics
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Apr 25, 2024
Scripts used for analysis of various systems and the pertaining variables or reaction coordinates
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Dec 27, 2023 - Python
FabMD is a FabSim3 plugin for automated LAMMPS-based simulations.
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Mar 20, 2023 - Python
Scripts useful for running NAMD simulations
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Jun 3, 2024 - Rich Text Format
All GROMACS/NAMD initializing files for generating initial structures for polydisperse chains with a set of residues desired by the user. With LigninBuilder, all lignin topologies can be built directly.
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Jan 15, 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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Sep 29, 2021
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