kzinovjev / string-amberLinks
Adaptive string method implementation in AmberTools23 and Amber22
☆13Updated 6 months ago
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.☆22Updated 5 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last week
- Examples of applications of pymbar to various problems in simulation and experiment☆22Updated 10 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 6 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 7 months ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 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…☆23Updated last year
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆9Updated last year
- MOPAC wrapper providing the PM6-ML correction☆17Updated last week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆39Updated last year
- ☆16Updated 2 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Different run and analysis scripts as described in the research guides.☆13Updated 3 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- ☆10Updated 5 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated 2 weeks ago
- Multiscale Simulation Tool for Backmapping☆17Updated last week
- Computational Chemistry☆22Updated 9 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆15Updated 2 months ago
- Entropy from PDB conformational ensembles☆8Updated last year
- Q6 Repository -- EVB, FEP and LIE simulator.☆33Updated last year
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated last week
- ☆22Updated 3 weeks ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago