ASEP/MD: A program for the calculation of solvent effects combining QM/MM methods and the mean field approximation

Published: 1 November 2003| Version 1 | DOI: 10.17632/m7vgpppb97.1
I.Fdez Galván, M.L Sánchez, M.E Martı́n, F.J Olivares del Valle, M.A Aguilar


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract ASEP/MD is a computer program designed to implement the Averaged Solvent Electrostatic Potential/Molecular Dynamics (ASEP/MD) method developed by our group. It can be used for the study of solvent effects and properties of molecules in their liquid state or in solution. It is written in the FORTRAN90 programming language, and should be easy to follow, understand, maintain and modify. Given the nature of the ASEP/MD method, external programs are needed for the quantum calculations and molecula... Title of program: ASEP/MD Catalogue Id: ADSF_v1_0 Nature of problem The study of molecules in solution with quantum methods is a difficult task because of the large number of molecules and configurations that must be taken into account. The quantum mechanies/molecular mechanics methods proposed to date either require massive computational power or oversimplify the solute quantum description. Versions of this program held in the CPC repository in Mendeley Data ADSF_v1_0; ASEP/MD; 10.1016/S0010-4655(03)00351-5



Physical Chemistry, Molecular Physics, Computational Physics