[gmx-users] Questions concerning Gromacs

Thomas Koller 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

Fatal error:
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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