tonigi / vmd_extensions
Convenience functions for VMD-TCL scripting
☆14Updated 5 months ago
Alternatives and similar repositories for vmd_extensions
Users that are interested in vmd_extensions are comparing it to the libraries listed below
Sorting:
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 5 months ago
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆21Updated 10 years ago
- ☆9Updated 5 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆12Updated 9 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆22Updated 11 months ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 5 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆13Updated 3 years ago
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆9Updated 2 years ago
- ☆12Updated 3 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- Robust Equilibration Detection☆22Updated 3 weeks ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated last year
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆28Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆12Updated 6 years ago
- Multiscale Simulation Tool for Backmapping☆17Updated last month
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Interactive plotting of data annotated with molecule structures.☆12Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 9 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- ☆21Updated 8 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 5 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 9 years ago