greener-group / GB99dms
The GB99dms implicit solvent force field for proteins, plus scripts and data
☆22Updated last year
Alternatives and similar repositories for GB99dms:
Users that are interested in GB99dms are comparing it to the libraries listed below
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆12Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 9 months ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆23Updated last month
- Tools to build coarse grained models and perform simulations with OpenMM☆23Updated 2 years ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- 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 10 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 9 months ago
- ☆14Updated last month
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆27Updated last week
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆39Updated last month
- ☆29Updated last year
- Set of tools to generate a multi-eGO force field to perform molecular dynamics simulations☆14Updated 2 weeks ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- Useful Collective Variables for OpenMM☆13Updated 11 months ago
- Adding hydrogens to molecular models☆40Updated 6 months ago
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆11Updated last year
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- A library to perform targeted free energy perturbation with normalizing flows.☆10Updated last week
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 4 months ago
- ☆35Updated 8 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Open-source docking pipeline leveraging pairwise statistics☆12Updated 9 months ago
- ☆11Updated 10 months 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
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated last year
- ☆25Updated last year
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆29Updated 2 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 5 months ago
- TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.☆11Updated 3 years ago