[gmx-users] invcuo and solvent simulation

[David van der Spoel]

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. 
> regards

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.

> Anwar
> ----------------------
> Mohd Anwaruddin
> Project Assistant
> C/o DR.H.A.Nagarajaram
> Lab of Computational Biology and Bioinformatics
> Center for DNA Fingerprinting and Diagnostics(CDFD)
> Nacharam
> Hyderabad-500 076
> INDIA.
> Tel: +91-8413-235467,68,69,70 ext 2019
> anwar.m1 at gmail.com
> -----------------------
> 
> 
> 
> -
> 
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-- 
David.
________________________________________________________________________
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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