[gmx-users] Questions concerning Gromacs
koller-thomas at gmx.de
Wed Jan 5 11:09:40 CET 2011
Mark, thanks for your reply.
The only problem are the improper dihedrals. I show you a example:
[ dihedraltypes ]
;improper ftype phi k(phi) mult
A B C D 4 180 5.293 2
Sorry, I use ftype 4, not 2 :)
The impropers are listed in the dihedraltypes. The sequence is A B C D where A is the center atom and B, C, D are the surrounding atoms. I think this is right?
Later the impropers are specified in the [dihedrals]:
; i j k l ftype
1 2 3 4 4
I get the error:
ERROR 1 [file binary_ua.top, line 196]:
No default Improper Dih. types
unknown function type 20 in ../../../../src/kernel/convparm.c line 326
line 326 is: case F_VSITE2:
Do you see the error? I don't know what is going wrong.
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