On Mon, Mar 7, 2011 at 11:11 PM, Justin A. Lemkul <[email protected]> wrote:
> > > 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. > > $ source GMXRC -bash: /home/lina/bin/GMXRC.bash: No such file or directory [lina@pineapple scripts]$ pwd /home/lina/src/build/gromacs-4.5.3/scripts I'm confused. I have no problem with what under ~/bin and ~/lib but something wrong with the ~/share. lina
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