[gmx-users] Wild-card atomt types - regd

Justin A. Lemkul jalemkul at vt.edu
Tue May 8 19:48:01 CEST 2012

On 5/8/12 1:44 PM, ramesh cheerla wrote:
> Dear Gromacs users,
>                              I am planing to use wildcard atomtypes in [
> dihedrals ] directive of the ffbonded.itp file, As my system contain  O-C
> dihedral, all the O-C dihedrals are  same, so instead of  mentioning each
> dihedral explicitly i have tried  wildcard atom types  by specifing  X-O-C-X
> but couldn't succeed,    It  is giving the error:   No default Proper Dih. types.
> Is there any specific method to use wildcard atom types in Gromacs for dihedrals
> or do I have to define the wildcard atomtypes, if so in which file do i have to
> define it.

Wildcard entries are not specified in [dihedrals] directives, which are part of 
the .top; instead they are used in defining the parameters in the 
[dihedraltypes] directive of the ffbonded.itp file.  That way, the dihedrals 
used in the .top are read from ffbonded.itp.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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