Strategy MMIC for force field parameter assignment
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Updated
May 7, 2021 - Python
Strategy MMIC for force field parameter assignment
Amber force field parameters (based on ff99) for tRNAs
Ridge-regression Atomistic Force Fields in PYthon
A simple implementation of a Physics Engine with collisions and force fields
Polymerize Atomistic P3HT
An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program
Learning neural network potentials using meta-learning. Final project for Stanford's CS330: Deep Multi-Task and Meta-Learning
Fitting codes for obtaining both transferable dispersion coefficients and isotropic dipole polarizabilities. Original author: Jesse G. McDaniel
A general cross-platform text-based molecule builder for ESPResSo similar to moltemplate
MM code for QM people
Official PyTorch implementation of "Comprehensive Molecular Representation from Equivariant Transformer" paper https://arxiv.org/abs/2308.10752. Made in Cardiff University.
Internal tool for benchmarking force fields
Data and scripts relevant to an evaluation of force field methods for conformer scoring
A dataset for benchmarking non-local capabilities of geometric machine learning models.
Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (bottom-up) and experimental data (top-down)
A repository to hold forcefields for molecular mechanics calculations with RASPA
A flexible and performant framework for training machine learning potentials.
Tracking citations of atomistic simulation engines
Quantum to Molecular Mechanics (Q2MM)
MACE-MP models
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