[gmx-users] How to add buck.ham potential to a pair of specified non-bonded atoms.
ywang525 at uwo.ca
Mon Oct 30 20:54:19 CET 2006
I try to simulate a chemical bond with a buck.ham form non-bonded potential,
that fits very well.
But when I add
[ nonbond_params ]
S Au 2 -2.94788 10.8691 0.337956E-04
and grompp give me a fital error:
ERROR 2 [file "gold.itp", line 22]:
Trying to add Buck.ham (SR) while the default nonbond type is LJ (SR)
What should I do to avoid this fatal error?
LJ potential can not fit the chemical bond well. So I don't want to use LJ
form for this special bond fitting.
Thank you so much.
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