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Search results for lammps gromacs

10 search results found

Colvars ⭐ 167

Collective variables module for molecular simulation and analysis programs

Software Suite for Advanced General Ensemble Simulations

a python package for the interfacial analysis of molecular simulations

Gromacs to Lammps simulation converter

Openff Interchange ⭐ 57

A project (and object) for storing, manipulating, and converting molecular mechanics data.

Peggenerator ⭐ 17

Generate PEG topology for GROMACS and LAMMPS

Nmrformd ⭐ 16

NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.

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.

Complexmixtures.jl ⭐ 12

Package to perform minimum-distance distribution analyses of complex solute-solvent interactions

Modern Fortran toolkit for reading in and analyzing DCD simulation trajectories output from LAMMPS

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