leelasd / OPLS-AAM_for_GromacsLinks
Gromacs Implementation of OPLS-AAM Force field
☆14Updated 7 years ago
Alternatives and similar repositories for OPLS-AAM_for_Gromacs
Users that are interested in OPLS-AAM_for_Gromacs are comparing it to the libraries listed below
Sorting:
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆42Updated last week
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- Standalone charge assignment from Espaloma framework.☆44Updated last month
- Robust Equilibration Detection☆26Updated 2 months ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 6 years ago
- ☆30Updated last week
- ☆28Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- ☆39Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- ☆22Updated 5 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last week
- 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
- Repository for the 2024 OpenFE industry benchmark efforts☆25Updated 2 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- ☆10Updated 6 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…☆23Updated last year
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆38Updated 2 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 7 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆15Updated last week
- Package for consistent reporting of relative free energy results☆40Updated 3 weeks ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆40Updated 4 years ago