wesbarnett / libgmxfortLinks
Modern Fortran toolkit for analyzing GROMACS simulations
☆14Updated 5 years ago
Alternatives and similar repositories for libgmxfort
Users that are interested in libgmxfort are comparing it to the libraries listed below
Sorting:
- Automatically exported from code.google.com/p/elba-lammps☆21Updated 9 years ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆84Updated last week
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 4 years ago
- ARC - Automatic Rate Calculator☆46Updated this week
- A Framework for Metropolis Monte Carlo Simulation of Molecular Systems☆73Updated 2 weeks ago
- A set of tutorials to introduce new users to mBuild☆11Updated 4 years ago
- Many-body dispersion library☆56Updated last year
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆45Updated 2 months ago
- Solvent accessible surface area calculation☆18Updated 6 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆44Updated 2 years ago
- a python package for the interfacial analysis of molecular simulations☆93Updated last month
- A Benchmark Implementation of COSMO-SAC☆67Updated 3 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated last year
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- VMD Plugin and associated scripts to build lignin structures from topological specifications☆15Updated 2 months ago
- Development version of i-PI☆21Updated 6 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆56Updated 2 months ago
- Library first implementation of the D3 dispersion correction☆71Updated last month
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆70Updated last year
- The source of the votca-csg and xtp packages☆53Updated last month
- Python version of the modified Seminario method code☆16Updated 4 years ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆46Updated last year
- ☆44Updated 4 months ago
- MultiResolution Chemistry☆34Updated 2 weeks ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆119Updated last month
- for Quantum Crystallography☆26Updated last week
- molecular point group symmetry lib☆88Updated last year