[gmx-users] Re: Overriding "genpairs=yes" default for one specific molecule?

[David]

On Fri, 2005-04-15 at 16:57 -0600, Walter Ash wrote:
> Okay, so let me get this straight.  If I do not include a pair definition under [ pairs ] then no 1-4 interaction parameters will be calculated, despite having genpairs = yes set in the defaults section of the forcefield?
genpairs generates parameters not the interaction list.

> 
> > You can exclude as many bonded neighbors as you want for your molecule
> > (set right next to the molecule name). 1-4 Pairs have to be added
> > explicitly so that you have full control. Check e.g. and OPLS protein
> > topology.
> 
> 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
-- 
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++