[gmx-users] User defined potential functions.
prayerz4users at yahoo.com
Fri Sep 30 16:31:29 CEST 2005
Thanks a lot, Anton!
i found a documentation here:
and it's for GROMACS ver. 3.3.
This may come in useful for others. For me,
interactions between pairs of atoms in the same energy
groups are different so i would not be able to use
this for some part of my current work. :-(
--- Anton Feenstra <feenstra at few.vu.nl> wrote:
> Omololu Akin-Ojo wrote:
> > Hi All,
> > i would like to use a different set of potenital
> > functions. The functions are *not* Lennard Jones
> > or any of the 6-n potentials but they have damped
> > long-range for example, -C6*d(b*r)/r^6, where the
> > damping parameter (b) is different for different
> > pairs.
> > I have read the relevant section of the manual and
> > only allows for different coefficients (C6 or C12
> > ...) but does not treat a case like this. Is there
> > way i could handle my case?
> Yes, if you don't need the L-J potential (at all),
> you can use the 'user
> tables' option. Search the manual and/or maillist
> for instructions.
> * NOTE: New Affiliation, Phone & Fax numbers (below)
> | |
> | _ _ ___,| K. Anton Feenstra
> | / \ / \'| | | IBIVU/Bioinformatics - Vrije
> Universiteit Amsterdam |
> |( | )| | | De Boelelaan 1083 - 1081A HV
> Amsterdam - Netherlands |
> | \_/ \_/ | | | Tel +31 20 59 87783 - Fax +31 20 59
> 87653 - Room P440 |
> | | Feenstra at few.vu.nl -
> www.few.vu.nl/~feenstra/ |
> | | "If You See Me Getting High, Knock
> Me Down" (RHCP) |
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