Hi. It seems as if the "QMcharge"-Parameter of Gromacs is not used in Gromacs-CPMD.
The CPMD_inp.run should be expanded by the lines: CHARGE [charge in 'e'] in the &SYSTEM paragraph if "QMcharge" is used in the Gromacs Input-File. With regards Christian Seifert. _______________________________________________ gmx-users mailing list [email protected] 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
