----- Original Message ----- From: fancy2012 <fancy2...@yeah.net> Date: Tuesday, May 25, 2010 18:43 Subject: [gmx-users] about PRODRG To: gmx-users <gmx-users@gromacs.org>
> Dear GMX users, > When I prepare the topology file of one small molecule using PRODRG, I find > that the generated topology file is for another molecule. The only difference > between the two molecules is that the latter one has one more double bond. > How should I deal with such problems? Thanks very much! It's not possible to have such confusion with well-formed input. It sounds like you got the charge or number of atoms wrong, or mismatched some files. Mark -- gmx-users mailing list gmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
