[gmx-users] where does the gromacs looks for the top data file.
lnzhao99 at gmail.com
Mon Mar 7 16:07:10 CET 2011
I got another question about where does the gromacs looks for the top data
The ~/bin ~/lib and ~/share are under my home directory.
the general setting (in .bash_profile) can deal with executables (PATH) and
How can I set up gromacs looking for top data files in ~/share
After in topol.top I put
; Include forcefield parameters
I still have following problems.
Program grompp, VERSION 4.5.3
Source code file: futil.c, line: 897
Library file residuetypes.dat not found in current dir nor in default
(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
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