From: Mark Engelhardt <marke@st...> - 2004-09-26 21:46:45
Dear APBS users,
Has anyone attempted to do calculations with multiple molecules with
different dielectrics? If so, how was this accomplished? (e.g.
solvent dielectric = 80, mol1 dielectric = 4, mol2 dielectric = 20).
I haven't done it, but it should be possible:
1. Write out dielectric maps for each of the molecules (in both apo and
2. Merge the separate maps for the complex using one of the Vgrid-based
example programs in APBS (see apbs/tools/mesh/value.c or
apbs/tools/python/vgrid/). The main thing here is figuring out how to
consistently combine the molecules' dielectric maps via some sort of
Mark Engelhardt wrote:
> Dear APBS users,
> Has anyone attempted to do calculations with multiple molecules with
> different dielectrics? If so, how was this accomplished? (e.g. solvent
> dielectric = 80, mol1 dielectric = 4, mol2 dielectric = 20).
> apbs-users mailing list
Nathan A. Baker, Assistant Professor
Washington University in St. Louis School of Medicine
Dept. of Biochemistry and Molecular Biophysics
Center for Computational Biology
700 S. Euclid Ave., Campus Box 8036, St. Louis, MO 63110
Phone: (314) 362-2040, Fax: (314) 362-0234
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