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
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