On 11/13/13 11:53 AM, Atila Petrosian wrote:
Dear Justin
Thanks for your quick reply.
I was confused.
If I add #include "ffcntbon.itp" after #include "cnt.itp" in .top file,
my problem was solved and error was solved?
No. The parameters are at the force field level and thus have to be #included
before any [moleculetype] is introduced (see Chapter 5 of the manual for
required order of directives). If you do:
#include "charmm27.ff/forcefield.itp"
#include "ffcntbon.itp"
you should be fine.
-Justin
--
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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