[gmx-users] 1-4 interaction lager than .....

Naser, Md Abu mn2 at hw.ac.uk
Tue Sep 20 18:31:36 CEST 2005

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.

The exact potential energy was : -5.80831855433332e+06 and pbc =xyz
I have tried with smaller cut-off still having 1-4 interaction larger than ..(VCM) problem.
There might be hydrogen missing and tried them including in ffG###.hdb.
With regards,

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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