[gmx-users] topolbuild error

[Bruce D. Ray]

----- Original Message -----
> From: marzieh dehghan <dehghanmarzieh at gmail.com>
> To: gromacs.org_gmx-users at maillist.sys.kth.se
> Cc: 
> Sent: Sunday, May 4, 2014 3:14 PM
> Subject: [gmx-users] topolbuild error
> 
> Hi
> 
> after making topology file by using topolbuild, we used the following
> command in the gromacs:
> grompp -f em.mdp -c test_solv.gro -p test.top -o ions.tpr
> 
> we confronted the following error:
> topology include file "ffoplsaanb.itp" not found
> 
> would like to know how can I solve this problem?
> 
> thanks in advances
> 
> 
> -- 


What version of Gromacs are you using?
I wrote topolbuild when the most recent version of
Gromacs was 3.3.3, and the topolbuild output is
designed for that version.  In order for topolbuild
output to work with more recent versions of Gromacs,
you will need to edit the topology produced, in your
case test.top, to reflect the changes in the organization
of Gromacs' force field files.  This means that the
force field include lines must be replaced at the
appropriate locations in the topology with the following:
     #include "oplsaa.ff/forcefield.itp"
     #include "oplsaa.ff/ions.itp"
     #include "oplsaa.ff/tip4p.itp"

My main duties have precluded my completing an update
to topolbuild that i do have in progress.


I hope that helps.

 
-- 
Bruce D. Ray, Ph.D.
Associate Scientist
IUPUI
Physics Dept.
402 N. Blackford St.
Indianapolis, IN 46202-3273