[gmx-users] topology include file "gmx43a1.ff/ffG43a1.itp " not found

[Justin Lemkul]

On 3/7/15 11:03 PM, marzieh dehghan wrote:
> Hi every body
>
> I want to perform molecular dynamics using gromacs for a covalent bond, so
> I used topol build to create a topology file. after holding the following
> command:
>
> grompp -f ions.mdp -c test.gro -p test.top -o ions.tpr
>
> I confronted this error: topology include file "ffG43a1nb.itp" not found
> I changed* fftest.itp* from  #include "ffG43a1nb.itp " to  #include
> "gmx43a1.ff/ffG43a1nb.itp"
>
> and
>
> I modified *test.top* as the following
>
> the force filed file to be included
>
> #include "ffG43a1nb.itp " ======== #include "gmx43a1.ff/ffG43a1nb.itp "
>
> include water topology
> #include "spce.itp" ======= #include "gmx43a1.ff/spce.itp "
>
> include generic topology for ions
>
> #include "ions.itp "========= #include "gmx43a1.ff/ions.itp "
>
> at the end of the above modification, I confroneted a new error
>
> topology include file "gmx43a1.ff/ffG43a1.itp " not found
>
>
>
> I am looking forward to getting your answer
>

Neither that directory nor those files will exist in a modern GROMACS 
installation.  The ffG___.itp nomenclature hasn't been used in years.  Look at 
the contents of your $GMXLIB and you will find that the directory is actually 
named "gromos43a1.ff" and the files therein are named differently 
(ffnonbonded.itp, ffbonded.itp, etc).

-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

==================================================