I am trying to use amber03 force field for GROMACS with TIP4P water molecules. But I've got an error about OWT4 atom type. The strange is that with TIP3P and TIP5P it works ok. Some time ago it worked ok with TIP4P too...maybe I've changed sometheing but now I get the log listed below... How is that possible?
Best regards, Andrew Ignoring obsolete mdp entry 'title' Ignoring obsolete mdp entry 'cpp' Back Off! I just backed up mdout.mdp to ./#mdout.mdp.9# checking input for internal consistency... processing topology... Opening library file /usr/local/gromacs/share/top/ffamber03.itp Opening library file /usr/local/gromacs/share/top/ffamber03nb.itp Opening library file /usr/local/gromacs/share/top/ffamber03bon.itp Generated 2701 of the 2701 non-bonded parameter combinations Generating 1-4 interactions: fudge = 0.5 Generated 2701 of the 2701 1-4 parameter combinations ------------------------------------------------------- Program grompp, VERSION 4.0.2 Source code file: toppush.c, line: 897 Fatal error: Atomtype OWT4 not found ------------------------------------------------------- "Three Little Fonzies" (Pulp Fiction) _______________________________________________ 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
