From owner-chemistry@ccl.net Tue Aug 21 21:13:00 2007 From: "Siegfried Hoefinger shoefing(0)mtu.edu" To: CCL Subject: CCL:G: polch_2.1 Message-Id: <-34972-070821145525-16869-pT6mV+gSJBoRYgYIYPaYxA|-|server.ccl.net> X-Original-From: "Siegfried Hoefinger" 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