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
--
========================================
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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