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 Thanks, lina
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