Darrell Koskinen wrote:
Hi,
I am trying to create a topology file from a .gro file. When I run x2top
with methane (C4 opls_066) in my .gro file, I receive the following
warning:
/Can not find forcefield for atom C4-1 with 0 bonds/
I have included the following line in the ffoplsaa.n2t file, which
resides in my working directory:
/C4 opls_066 0 16.043 0/
I thought that the inclusion of the name to type definition for C4 in
the .n2t file would have resolved the above warning.
Please let me know if there is something else I must do to resolve this
problem.
It appears that x2top simply does not work if there aren't any bonds. I suppose
that makes sense; the topology for a united-atom methane would be a single [
atoms ] entry, which is trivial to create by hand.
-Justin
Thanks.
Darrell
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
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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