[gmx-developers] [Fwd: Warnings/ Selection of Nonbonded potential.]
suzen at theochem.tu-muenchen.de
Wed Feb 27 11:35:36 CET 2002
Dear Gromacs Developers,
Recently I've made some changes in the code (26 routines) for adding
new interaction loop.
After some effort, compilation and loop generation was succesfull.
But I have a problem to select correct potential and pass parameters;
Problem: After appling following command
$ > ./grompp_d -f silica_ttam10ps.mdp -p silica_ttam2108MOD.top
-c 108CONFIG2773.gro -o test.tpr
- Warnings generated as
Trying to add LJ (SR) while the default nonbond type is BuckingHam
- Only correct parameters passed in selection of BuckingHam.
- This warning appeared in src/kernel/toppush.c
(in function push_nbt statement if(ftype != nb_funct) )
Seemingly ftype and nb_funct are not equal.
How could I guess where my changes went wrong? I'll send my changes
roughly, if someone interested.
Any comment would be precious.
Thanks a lot.
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