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 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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