Hi,<br><br>I got another question about where does the gromacs looks for the top data file.<br><br>Specifically,<br><br>The ~/bin ~/lib and ~/share are under my home directory. <br>the general setting (in .bash_profile) can deal with executables (PATH) and libraries (LD_LIBRARY_PATH)<font face="monospace"><span style="font-size: 120%;">.</span></font><br>
How can I set up gromacs looking for top data files in ~/share<font face="monospace"><span style="font-size: 120%;"></span></font><br><br>After in topol.top I put<br>; Include forcefield parameters<br>#include "/home/lina/share/gromacs/top/gromos43a1.ff/forcefield.itp"<br>
I still have following problems.<br><br>Program grompp, VERSION 4.5.3<br>Source code file: futil.c, line: 897<br><br>Fatal error:<br>Library file residuetypes.dat not found in current dir nor in default directories.<br>(You can set the directories to search with the GMXLIB path variable)<br>
For more information and tips for troubleshooting, please check the GROMACS<br>website at <a href="http://www.gromacs.org/Documentation/Errors">http://www.gromacs.org/Documentation/Errors</a><br><br>Thanks,<br><br>lina<font face="monospace"><br>
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