[gmx-users] Invalid order for directive defaults

Justin Lemkul jalemkul at vt.edu
Wed Nov 13 17:55:32 CET 2013



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
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Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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