[gmx-users] User defined potential functions.

[Omololu Akin-Ojo]

Thanks a lot, Anton!
i found a documentation here:
http://nf.apac.edu.au/facilities/software/GROMACS/3.3b/online/mdp_opt.html
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. :-(

Cheers,
o.

--- 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
> type
> > 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
> atom
> > pairs. 
> > 
> > I have read the relevant section of the manual and
> it
> > only allows for different coefficients (C6 or C12
> or
> > ...) but does not treat a case like this. Is there
> any
> > 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.
> 
> 
> -- 
> Groetjes,
> 
> Anton
> 
> * NOTE: New Affiliation, Phone & Fax numbers (below)
> *
>   _____________
>
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> |  _   _  ___,| K. Anton Feenstra                   
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