A portfolio of the work done during COMP 260 during S17 at Wesleyan University
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Updated
May 16, 2017 - Python
A portfolio of the work done during COMP 260 during S17 at Wesleyan University
Calculating Force in FermiNet
The simulated annealing algorithm that minimizes a cost function, which indicates the degree of matching between the force field (FF) and density-functional theory (DFT).
Finding unknown FF parameters using linear regression with cosine basis functions
Tactic MMIC for force field parameter assignment with gmx
Force field conversion utility: Tinker, LAMMPS and Antechamber parameters to OpenMM XML
Analytical Hessian Fitting schemes for parameterization.
scripts to interface TorchANI to Gaussian package
Differentiable molecular simulation of proteins with a coarse-grained potential
A python code to calculate the Brownian motion of colloidal particles in a time varying force field.
Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
Python repository for generating molecular potential files for LAMMPS.
A template repo for disseminating force fields with foyer
Computational Chemistry Data Management Library for Machine Learning Force Field Development
A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)
Fragment molecules for quantum mechanics torsion scans
Polarisable force field for ionic liquids
A repository for tutorials and FAQ's about LigParGen
A physical property evaluation toolkit from the Open Forcefield Consortium.
Tool to build force field input files for molecular simulation
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