[gmx-users] SHAKE and pbc=full

[David van der Spoel]

> > > 
> > Increase the number of exclusions.

> Exclusion is considered and put into the energy_excl
> group.
> > 
I mean in your molecule definition, use:
[ moleculetype ]
; NAME	nrexcl
Mymol	4
(or higher)

-- 
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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