ZHAO Lina wrote:
Hi,
I got another question about where does the gromacs looks for the top
data file.
Specifically,
The ~/bin ~/lib and ~/share are under my home directory.
the general setting (in .bash_profile) can deal with executables (PATH)
and libraries (LD_LIBRARY_PATH).
How can I set up gromacs looking for top data files in ~/share
After in topol.top I put
; Include forcefield parameters
#include "/home/lina/share/gromacs/top/gromos43a1.ff/forcefield.itp"
I still have following problems.
Program grompp, VERSION 4.5.3
Source code file: futil.c, line: 897
Fatal error:
Library file residuetypes.dat not found in current dir nor in default
directories.
(You can set the directories to search with the GMXLIB path variable)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
Gromacs searches first in the working directory, then in $GMXLIB, then in any
other directories included in the .mdp file "include = -I/whatever/directory."
Presumably, if you installed everything in /home/lina/, then you can source
GMXRC in ~/bin and the environment will be configured for you.
-Justin
Thanks,
lina
--
========================================
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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