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
Calculating Force in FermiNet
WD24 dataset is a water dimer dataset consisting of 100,000 geometries generated without molecular dynamics simulations. The dataset intends to uniformly sample the water dimer configuration space.
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).
Modified Embedded Atom Method with Bond Order (MEAM-BO) implementation in LAMMPS
ab Initio Neural Network Interatomic Engine
Finding unknown FF parameters using linear regression with cosine basis functions
Tactic MMIC for force field parameter assignment with gmx
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
A 3D interactive program for molecular dynamics
A Molecular Forcefield for Thiocyanate Anions in Water and at Interfaces
Thylakoid membrane force field parameters and coordinates
Analytical Hessian Fitting schemes for parameterization.
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