[gmx-users] Topology include file " " not found

gozde ergin gozdeeergin at gmail.com
Tue Apr 26 13:35:36 CEST 2016


I checked it and there is no #include statement in cis-pinonic.itp file.
>  On 26 Apr 2016, at 13:24, Justin Lemkul <jalemkul at vt.edu> wrote:
> 
> 
> 
> On 4/26/16 5:57 AM, gozde ergin wrote:
>> Dear all,
>> 
>> I am trying to simulate organic system.
>> Here is my tool.top file, and cis-pionic,its is in the same folder with the tool.top.
>> 
>> ;
>> ; Topology from .mol2 file
>> ; topolbuild
>> ;
>> ; The force field files to be included
>> #include "charmm27.ff/forcefield.itp"
>> 
>> ; Include chain topologies
>> #include “cis-pinonic.itp"
>> 
>> ; Include water topology
>> #include "charmm27.ff/tip3p.itp"
>> 
>> #ifdef POSRES_WATER
>> ; Position restraint for each water oxygen
>> [ position_restraints ]
>> ;  i funct       fcx        fcy        fcz
>>    1    1       1000       1000       1000
>> #endif
>> 
>> ; Include topology for ions
>> #include "charmm27.ff/ions.itp"
>> 
>>  [ system ]
>> ; title from mol2 input
>> LIG
>> 
>>  [ molecules ]
>> ; molecule name    nr.
>>      cis-pinonic   64
>> 
>> 
>> When I try to minimize the system this is the error that I’m getting,
>> 
>> grompp -f minim.mdp  -c lig.gro -p topol.top -o em.tpr
>> 
>> Fatal error:
>> Topology include file "   " not found
>> For more information and tips for troubleshooting, please check the GROMACS
>> website at http://www.gromacs.org/Documentation/Errors
>> 
>> What is that mean?
>> I thought maybe there is an invisible line so I did also dos2unix however the error is still there.
>> 
> 
> Are there any #include statements within your .itp files (e.g. cis-pinonic.itp) that might be triggering this?
> 
> -Justin
> 
> -- 
> ==================================================
> 
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> 
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> 
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
> 
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