[gmx-users] work in 4.5.5 but failed in 4.6.1

Justin Lemkul jalemkul at vt.edu
Wed Aug 28 19:38:49 CEST 2013

On 8/28/13 1:36 PM, Albert wrote:
> On 08/28/2013 07:25 PM, Justin Lemkul wrote:
>> Looks normal, so without context of how it is #included, there's not much to
>> diagnose here.
> here is my #include in topol.top file:
>   ; Include Position restraint file
> #ifdef POSRES
> #include "restrain.itp"
> #endif
> I first generate restrain for all the protein CA by genrest command, after that
> I delete the atoms which I don't want to restrain from output restrain.itp.
> Probably that's the problem? Maybe I should set the unwanted restrain atoms into
> 0 force constant instead of delete them from restrain.itp file?

That's not the problem.  It's complaining about whatever is on line 1 (not clear 
from the previous message if the comment line is #1 or a blank line), so 
assuming that the #ifdef is in the right place (probably is, or the error would 
be different), it's possible that there's some weird hidden character that is 
causing the error.



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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