1) You need to include ions.itp in your topology file: #include ions.itp
2) Make sure, you include the correct name for the atom in the systems section of your topology file: For gromos96 forcefield variants this is 'CL-' Good luck Andreas > -----Original Message----- > From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] > On Behalf Of [EMAIL PROTECTED] > Sent: 06 May 2008 08:47 > To: gmx-users@gromacs.org > Subject: [gmx-users] Fatal error: No such moleculetype Cl > > Dear Users > > When I try adding charges (negative charges by adding Cl), using the command > > /opt/gromacs/bin/grompp_mpi -np 32 -f em_cc.mdp -po det_em2.mdp -c > 1A92_m1_neu.gro -p 1A92_m1.top -o 1A92_m1_em.tpr > > it gives me the following error... > > ------------------------------------------------------- > Program grompp_mpi, VERSION 3.3.1 > Source code file: toppush.c, line: 1293 > > Fatal error: > No such moleculetype CL > ------------------------------------------------------- > > > Could anyone tell me what would be the possible reason for this error? > > Thanks in advance > > Namitha Mohandas > National Center for Biological Sciences > Tata Institute of Fundamental Research > Bangalore > India > > _______________________________________________ > 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 _______________________________________________ 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
