Fitting codes for obtaining both transferable dispersion coefficients and isotropic dipole polarizabilities. Original author: Jesse G. McDaniel
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Updated
Jul 31, 2017 - Fortran
Fitting codes for obtaining both transferable dispersion coefficients and isotropic dipole polarizabilities. Original author: Jesse G. McDaniel
Amber force field parameters (based on ff99) for tRNAs
MM code for QM people
A general cross-platform text-based molecule builder for ESPResSo similar to moltemplate
Polymerize Atomistic P3HT
Strategy MMIC for force field parameter assignment
Ridge-regression Atomistic Force Fields in PYthon
An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program
A simple implementation of a Physics Engine with collisions and force fields
Learning neural network potentials using meta-learning. Final project for Stanford's CS330: Deep Multi-Task and Meta-Learning
Quantum to Molecular Mechanics (Q2MM)
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)
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
Data and scripts relevant to an evaluation of force field methods for conformer scoring
Tinker9: Next Generation of Tinker with GPU Support
A dataset for benchmarking non-local capabilities of geometric machine learning models.
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
Build neural networks for machine learning force fields with JAX
A flexible and performant framework for training machine learning potentials.
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