Liu Lin wrote: > thanks for your reply! > > but I do not understand. The posre.itp and the .top files are built by > the "pdb2gmx" > they should be matched. Why does it happen that the position restraints > file does not match the topology file .Could you tell me where I can > find the reason.
Probably either the posre.itp or .top files have been edited in a manner inconsistent with each other, or you are using files that don't correspond to each other. If all else fails, make a new working directory and repeat your pdb2gmx and/or solvation step to make sure the .top and posre.itp must correspond... Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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