jake at ncsa.uiuc.edu
Sat Apr 24 23:04:01 CEST 2004
QM followed by Poisson-Boltzmann to determine protonation states of
At 05:54 PM 4/13/2004 -0400, you wrote:
>I know that this topic is generously covered by the FAQ archives but it
>looks like everyone has his own answer.
>So what's the best way to determine partial charges for a new topology ?
>homology with groups in ff*.rtp?
>Ps:Many thanks to David Van der Spoel for your last answer.
>Mathieu Coincon PhD Student
>Universite De Montreal/Departement de biochimie
>Pavillon Roger Gaudry Local D345
Eric Jakobsson, Ph.D.
Professor, Department of Molecular and Integrative Physiology, and of
Senior Research Scientist, National Center for Supercomputing Applications
Professor, Beckman Institute for Advanced Science and Technology
4021 Beckman Institute, mc251
University of Illinois, Urbana, IL 61801
ph. 217-244-2896 fax 217-244-2909
(Currently on leave to the National Institutes of Health in Bethesda,
Maryland, to be Director of the NIGMS Center for Bioinformatics and
Computational Biology and Chair of the NIH Biomedical Information Science
and Technology Initiative Consortium, but maintaining my research lab at
Illinois by periodic commuting. My usual schedule is four days a week at
NIH and three days a week at Illinois.)
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