Mark.Abraham at anu.edu.au
Thu Jan 6 13:21:35 CET 2011
On 6/01/2011 8:28 PM, Thomas Koller wrote:
> running grompp gives me this error:
> Program grompp, VERSION 4.0.7
> Source code file: ../../../../src/kernel/convparm.c, line: 325
> Fatal error:
> unknown function type 20 in ../../../../src/kernel/convparm.c line 326
> The two lines 325 and 326 of convparm.c are:
> case F_VSITE2:
> What can be the error? I never used function type 20.
Actually, you have used it. Internal type 20 is F_IPIDIHS, ie. improper
periodic dihedrals. The switch statement in src/kernel/convparm.c
neglects to treat F_IPIDIHS, hence the error.
I've noted in the past that the implementation of F_IPIDIHS seems not
quite right - see
Looking back through time with "git blame", the implementation of these
functions was partially done in 2002 and apparently never finished
properly. I'd lodge a Bugzilla, but we're in limbo until its replacement
is declared available.
Meanwhile, you can work around the issue by using the corresponding
periodic normal dihedral - the energy breakdown of proper and improper
dihedrals reported by mdrun and g_energy won't be correct, however.
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