[gmx-users] [Fwd: Use an altenative folder for itp files]

Stephane Abel Stephane.Abel at cea.fr
Wed Nov 17 12:59:39 CET 2010

Dear all,

I have a little question about the use of a alternative localization of 
the ff librairy in GMX4.0.7. These (old) version of GMX is installed in 
a big cluster and i would like to use it for testing some CHARMM27 
parameters. Since the charmm27.ff is not given this distribution, i 
would like to use my own ff lib, so i have placed my home directory the 
charmm27.ff directory with all the necessary files. As expected, when i 
use grompp, i have an error :

Fatal error:
Library file ffnonbonded.itp not found in current dir nor in default 
(You can set the directories to search with the GMXLIB path variable)

How to indicate to grompp that the charmm27.ff is my directory say 

I have read that the include directive can do the job, so i placed the 
path of the charmm27.ff like this in my mdp file

include = = -I /home/cont003/stefane/charmm27.ff/forcefield.itp

but the program hangs: 

Back Off! I just backed up mdout.mdp to ./#mdout.mdp.13#
checking input for internal consistency...
processing topology...

have I missed something ?

Thanks in advance for your help


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