[gmx-users] User defined potential functions.
prayerz4users at yahoo.com
Wed Sep 28 23:06:09 CEST 2005
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
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?
If there is none, could someone detail for me how to
include my potential in GROMACS or how to get GROMACS
to simply call my potential subroutine (which is in
FORTRAN although i could re-write it in C). The main
thing i need is to be able to pass the coordinates of
the atom pair to my subroutine.
Thanks for any help!
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