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

[Justin A. Lemkul]

Stephane Abel wrote:
> 
> 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 
> directories.
> (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 
> /home/cont003/stefane/charmm27.ff/
> 
> 
> 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 ?
> 

The "include" keyword should point to a directory in which your .itp files 
reside, not an .itp file itself.

-Justin

> 
> Thanks in advance for your help
> 
> 
> Stefane
> 
> 
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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