[gmx-users] invcuo and solvent simulation
David van der Spoel
spoel at xray.bmc.uu.se
Thu Aug 17 13:21:32 CEST 2006
anwar at cdfd.org.in wrote:
> Dear users,
> What are parameters which differs in invacuo and water simulation apart
> from that water is not added in invacuo. I mean what are the things we
> have to be considered or not considered while performing invacuo simulation.
you can in principle run without cutoffs. for biomolecules the charge
distribution is often significantly different from that in solvent. we
are presently working on tools to predict these.
> Mohd Anwaruddin
> Project Assistant
> C/o DR.H.A.Nagarajaram
> Lab of Computational Biology and Bioinformatics
> Center for DNA Fingerprinting and Diagnostics(CDFD)
> Hyderabad-500 076
> Tel: +91-8413-235467,68,69,70 ext 2019
> anwar.m1 at gmail.com
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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