[gmx-users] Invalid order for directive defaults

[Justin Lemkul]

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

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

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