Hi,
I've run into problems with simulating a methanol - water system. My purpose is to do an electronic structure calculation for configurations generated with Gromacs, however the thing is that Gromacs handles the methyl group as a single unit whereas I need the coordinates of the carbon and of the three hydrogens for the quantum mechanic computations. Is there any simple way to put the hydrogens in place using Gromacs, or do I need to program a way myself? -- Mr. Jussi Lehtola Research Assistant Division of Theoretical Physics / Division of High Energy Physics IT services Department of Physical Sciences University of Helsinki _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
