[gmx-users] Speed of MD with a uniform electric field
David van der Spoel
spoel at xray.bmc.uu.se
Sat Feb 10 12:46:50 CET 2007
Hu Zhongqiao wrote:
> Dear all,
> I am running a MD with a uniform electric field. But the speed is very
> slow (estimated 40 days), compared to without electric field ( 7-8
> days). I don't think it is reasonable, right. Although an external
> electric field will slow down the MD, this large difference is byyond my
> expectation. I guess there is other unknown reason. Could anyone have
> experience in this?
> Zhongqiao Hu
> Lab E5-04-27
> Tel: 65161946(O)
> Department of Chemical and Biomolecular Engineering
> National University of Singapore
> 117576, Singapore
it should not make any difference at all.
are you sure that is the only difference?
run gmxcheck -s1 -s2 to check it.
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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