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
--
========================================
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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