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
Internal tool for benchmarking force fields
Official PyTorch implementation of "Comprehensive Molecular Representation from Equivariant Transformer" paper https://arxiv.org/abs/2308.10752. Made in Cardiff University.
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.
[ArXiv 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
Tracking citations of atomistic simulation engines
Quantum to Molecular Mechanics (Q2MM)
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