CCL:G: polch_2.1
- From: "Siegfried Hoefinger"
<shoefing**mtu.edu>
- Subject: CCL:G: polch_2.1
- Date: Tue, 21 Aug 2007 14:55:22 -0400
Sent to CCL by: "Siegfried Hoefinger" [shoefing##mtu.edu]
Dear all,
POLCH 2.1 has become available via
--> http://mammoth3.gup.uni-linz.ac.at/~polch
POLCH is an implicit solvation program for proteins
( residues < 500). It is based on the Poisson-Boltzmann
approach and has the following characteristics,
a) all expensive parts of the calculation are carried out
on the specialized computer chip MD-GRAPE-2
b) consideration of electrostatic as well as non-polar
contributions
c) PCM-like decomposition into properly separated individual
contributions
d) usage of Gaussian cube format for ESP maps (electrostatic
potentials) for straightforward visualization with VMD
or MOLDEN
e) support of several solvents, ie water, ethanol, n-octanol
It is still all very much in a premature stage and therefore
any comments/suggestions/experiences are greatly appreciated.
best
sig
--
Siegfried Hoefinger, PhD
Michigan Technological University
Department of Physics
836 Dow Building
1400 Townsend Drive
Houghton, Michigan, 49931 - 1295, USA