ASEP/MD: A program for the calculation of solvent effects combining QM/MM methods and the mean field approximation
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 molecular dynamics simulations. The present version of ASEP/MD includes interface routines for the GAUSSIAN package, HONDO, and MOLDY, but adding support for other programs is straightforward. This article describes the program and its usage.
solvent effects qm/mm methods mean field approximation geometry optimization