Abdelazim-Abdelgawwad / easyPARM
easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems and to enable charge restraints on specific atoms.
☆15Updated 2 weeks ago
Alternatives and similar repositories for easyPARM:
Users that are interested in easyPARM are comparing it to the libraries listed below
- 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
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆28Updated last month
- Multiscale Simulation Tool for Backmapping☆17Updated last month
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆25Updated last year
- Mindless molecule generator in a Python package.☆24Updated 3 weeks ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆42Updated this week
- Python program for modelling and simulating polymers.☆35Updated last week
- Useful Collective Variables for OpenMM☆13Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆25Updated last year
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆39Updated last month
- Models trained on the SPICE dataset☆10Updated 2 years ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- ☆22Updated 6 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆12Updated 4 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 4 months ago
- Partial Charge assignment for Molecular Dynamics☆19Updated 2 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated last year
- Store your chemical data in a single file!☆12Updated this week
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆12Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 5 months ago
- ☆17Updated 6 months ago
- ☆35Updated 8 months ago
- ☆11Updated last year
- ☆29Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆24Updated 5 months ago
- Repository for Chemical Perception Sampling Tools☆20Updated 8 months ago