BioSIM-Research-Group / vmdStore
The App Store for VMD extensions.
☆12Updated 2 years ago
Alternatives and similar repositories for vmdStore:
Users that are interested in vmdStore are comparing it to the libraries listed below
- scripts for analyzing molecular dynamics trajectories using VMD☆37Updated 9 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- Different run and analysis scripts as described in the research guides.☆13Updated 2 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆30Updated last year
- ☆26Updated 3 weeks ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆27Updated 10 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆32Updated 6 years ago
- Temperature generator for Replica Exchange MD simulations☆27Updated 2 years ago
- Analysis of non-covalent interactions in MD trajectories☆53Updated 2 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- Advanced toolkit for binding free energy calculations☆32Updated 2 months ago
- ☆26Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆21Updated 5 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆43Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- Automated calculation of cavity in molecular cages☆18Updated last week
- Standalone charge assignment from Espaloma framework.☆39Updated 7 months ago
- Python library for adaptive QM/MM methods☆26Updated 5 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆20Updated 10 years ago
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆13Updated 3 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆36Updated last year
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆15Updated last year