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

[Justin A. Lemkul]

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

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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