kzinovjev / string-amberLinks
Adaptive string method implementation in AmberTools23 and Amber22
☆14Updated last year
Alternatives and similar repositories for string-amber
Users that are interested in string-amber 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.☆24Updated 6 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆32Updated 2 weeks ago
- MOPAC wrapper providing the PM6-ML correction☆21Updated 7 months ago
- Different run and analysis scripts as described in the research guides.☆13Updated 3 years ago
- A tutorials suite for BioSimSpace.☆34Updated 3 months ago
- NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms☆14Updated 7 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆15Updated 6 years ago
- ☆17Updated 5 months ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆24Updated last year
- Temperature generator for Replica Exchange MD simulations☆29Updated 3 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆28Updated 5 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 7 months ago
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 11 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Updated last month
- ☆24Updated 7 months ago
- Gromacs Implementation of OPLS-AAM Force field☆15Updated 7 years ago
- ☆31Updated 2 weeks ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Updated 2 years ago
- Free Parametrization for Small Molecules☆50Updated this week
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- Entropy from PDB conformational ensembles☆13Updated last year
- A python implementation of pdb2oniom for QM/MM (ONIOM) calculations☆10Updated 4 months ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆43Updated 2 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Updated 4 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Standalone charge assignment from Espaloma framework.☆46Updated 4 months ago