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
In progress. The idea is to visually compare the stability of different numerical integration methods that could be used for GPU based field flows
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).
Calculating Force in FermiNet
Modified Embedded Atom Method with Bond Order (MEAM-BO) implementation in LAMMPS
Tactic MMIC for force field parameter assignment with gmx
ab Initio Neural Network Interatomic Engine
Finding unknown FF parameters using linear regression with cosine basis functions
Directive that makes the inputs with `integer` to be available as integer in the model.
Force : Research about vector field, warping and steering vehicle on Processing
Brno Force Field program - alpha version
Force field conversion utility: Tinker, LAMMPS and Antechamber parameters to OpenMM XML
Parametrize a LAMMPS data file with a CHARMM force field
General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
Thylakoid membrane force field parameters and coordinates
Analytical Hessian Fitting schemes for parameterization.
A Molecular Forcefield for Thiocyanate Anions in Water and at Interfaces
Computational Chemistry Data Management Library for Machine Learning Force Field Development
A 3D interactive program for molecular dynamics
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