opls
There are 1 repository under opls topic.
jewettaij / moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
Language:Python 241- Language:Python 48
martimunicoy / peleffy
The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
Language:Python 12pythonpanda2 / AL4GAP_JCP
This repository provides documentation for running the Active Learning workflow for fitting Gaussian Approximation Potentials.
Language:Python 7jwist / hastaLaVista
R package that provide interactive graphical interface for metabolic profiling
Language:JavaScript 6kkrismer / scansite
Scansite searches for motifs within proteins that are likely to be phosphorylated by specific protein kinases or bind to domains such as SH2 domains, 14-3-3 domains or PDZ domains.
Language:Java 1Scansite searches for motifs within proteins that are likely to be phosphorylated by specific protein kinases or bind to domains such as SH2 domains, 14-3-3 domains or PDZ domains.
Language:Java 1- Language:Python 1
chrisiacovella / OPLSaa_perfluoroalkanes
OPLS parameters for perfluoroalkanes in Foyer format. Source: Watkins and Jorgensen, J. Phys. Chem. A, 105, 2001 pp 4118-4125 http://dx.doi.org/10.1021/jp004071w
Language:Python 0- Language:HTML 0
