JingHuangLab / openmm_deepmd_pluginLinks
☆22Updated 2 months ago
Alternatives and similar repositories for openmm_deepmd_plugin
Users that are interested in openmm_deepmd_plugin are comparing it to the libraries listed below
Sorting:
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- ☆38Updated 11 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆35Updated 3 years ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 3 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆44Updated 3 months ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated last month
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 4 years ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 3 weeks ago
- ☆25Updated last year
- ☆29Updated 2 weeks ago
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 2 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- ☆65Updated last month
- ☆15Updated 3 years ago
- ☆44Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Set up relative free energy calculations using a common scaffold☆24Updated this week
- A tutorials suite for BioSimSpace.☆25Updated 3 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 4 months ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago