[gmx-users] (no subject)
spoel at xray.bmc.uu.se
Mon Sep 19 20:58:59 CEST 2005
On Mon, 2005-09-19 at 17:37 +0100, Naser, Md Abu wrote:
> Thanks for your reply.
> a) energy minimized well with double precision
> How well?
> potential energy =-4.something
Please be exact, and give the system size, and e.g. PBC info.
> b) system net charge = -22.816e
> This is wrong, check topology.
> Sorry typo -2.816e
This non integer charge means that you are missing e.g. a H atom which
can lead to problems.
> c) electrostatic method = cut-off
> What cut-off? 20 A
This is too long, can also lead to problems.
See Chem Phys Lett. 406 (2005) p. 49
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://xray.bmc.uu.se/~spoel
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