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molecular-simulation

Here are 5 public repositories matching this topic...

pritampanda15 / Molecular-Dynamics

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

Updated Nov 16, 2024
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andthum / transfer_Li

Transfer Li ions from cathode to anode in MD simulations

science molecular-dynamics molecular-simulation scientific-computing molecular-dynamics-simulation materials-science python-scripts computational-science gromacs mdanalysis molecular-mechanics bash-scripts molecular-modeling

Updated Nov 26, 2024
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colbyford / HADDOCKer

Docker images for the running the HADDOCK system for predicting the structure of biomolecular complexes.

bioinformatics genomics computational-biology computational-chemistry molecular-simulation biochemistry haddock biophysics molecular-modeling

Updated Nov 15, 2024
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riquri / PaCS-MD

PaCS-MD (Parallel cascade selection molecular dynamics)

biology structural-biology protein-structure molecular-dynamics molecular-simulation bioinfo

Updated Jan 12, 2023
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phillpot-group / lammps-scripts

Scripts related to the Large-scale Atomic Molecular Massively Parallel Simulator

molecular-dynamics molecular-simulation materials-science

Updated Nov 9, 2019
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