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

[Mark Abraham]

On 17/11/2010 10:59 PM, 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

That line has too many "=" symbols. Also the force field organization 
changed between 4.0.7 and current, so this approach will not be fully 
functional. Get 4.5.3 installed and do things properly :-)

Mark

>
>
> 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
>
>
> Stefane
>
>
>