A modular molecular dynamics / quantum dynamics program for non-adiabatic proton transfers in solution
type: Item
instance of: scholarly article
title: A modular molecular dynamics / quantum dynamics program for non-adiabatic proton transfers in solution
zbMATH Open document ID: 0939.81534
DOI: 10.1016/S0010-4655(97)00089-1
author: S. R. Billeter
author: Wilfred F. van Gunsteren
published in: Computer Physics Communications
publication date: 2000-03-20T00:00:00Z
Mathematics Subject Classification ID: 81V55
Mathematics Subject Classification ID: 81-08
Mathematics Subject Classification ID: 92C40
zbMATH DE Number: 1414001
zbMATH Keywords: quantum dynamics
zbMATH Keywords: proton transfer
zbMATH Keywords: water
zbMATH Keywords: SPC/E water
zbMATH Keywords: molecular dynamics
zbMATH Keywords: quantum-classical simulation
zbMATH Keywords: enzyme reactions
zbMATH Keywords: biochemical processes
describes a project that uses: GAUSSIAN
describes a project that uses: nag
describes a project that uses: NAG
describes a project that uses: GROMOS
MaRDI profile type: Publication
cites work: Low-order polynomial approximation of propagators for the time-dependent Schrödinger equation
cites work: Nonadiabatic processes in condensed matter: Semi-classical theory and implementation
cites work: Q5289008
Wikidata QID: Q127109646
description: scientific article; zbMATH DE number 1414001