MDVRY: a polarizable classical molecular dynamics package for biomolecules

Published: 01-02-2009| Version 1 | DOI: 10.17632/4gxxzf8jvg.1
M. Souaille,
H. Loirat,
D. Borgis,
Marie-Pierre Gaigeot


Abstract The MDVRY classical molecular dynamics package is presented for the study of biomolecules in the gas and liquid phase. Electrostatic polarization has been implemented in the formalism of point induced dipoles following the model of Thole. Two schemes have been implemented for the calculation of induced dipoles, i.e. resolution of the self-consistent equations and a ‘Car–Parrinello’ dynamical approach. In this latter, the induced dipoles are calculated at each time step of the dynamics through... Title of program: MDVRY Catalogue Id: AEBY_v1_0 Nature of problem Molecular Dynamics Software package. Versions of this program held in the CPC repository in Mendeley Data AEBY_v1_0; MDVRY; 10.1016/j.cpc.2008.08.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)