MDVRY: a polarizable classical molecular dynamics package for biomolecules
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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)
创建时间：
2009-02-01
