RowleyGroup / NNP-MMLinks
Scripts to interface TorchANI NNP with NAMD
☆32Updated 2 years ago
Alternatives and similar repositories for NNP-MM
Users that are interested in NNP-MM are comparing it to the libraries listed below
Sorting:
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 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
- ☆43Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- ☆65Updated 6 months ago
- Martini 3 small molecule database☆70Updated 4 months ago
- Temperature generator for Replica Exchange MD simulations☆29Updated 3 years ago
- OpenMM plugin to interface with PLUMED☆74Updated 3 weeks ago
- Set up relative free energy calculations using a common scaffold☆24Updated 5 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆42Updated last week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated 2 weeks ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated last week
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- Robust Equilibration Detection☆26Updated last week
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- ☆10Updated 6 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 11 years ago
- The pDynamo molecular modeling and simulation program☆44Updated 2 months ago
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆68Updated last week
- ☆24Updated 7 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆28Updated 5 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Different run and analysis scripts as described in the research guides.☆13Updated 3 years ago
- Package for consistent reporting of relative free energy results☆41Updated last week
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Updated 2 years ago
- ☆31Updated 2 weeks ago