[gmx-users] (no subject)

[David]

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.
________________________________________________________________________
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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