Cesar Araujo wrote: > Hi, > > Could anybody tell me how to modify an ITP file to ignore certain atoms (as if > they were not there) during simulations? I've changed charge and masses to 0.0 > but I've got a lot of warnings during grompp preprocessing telling me that > those atoms has zero mass and the program stops after certain numbers of > warnings.
>> Well you've still got bonded and LJ interactions acting to create forces >> on particles with zero mass so it is no great surprise that things are >> breaking. Probably what you want to do is go back to square one and make >> topologies that don't have these atoms, but you haven't described your >> chemistry, so we can't help you there. Mark Well, my idea is to "delete" atoms and then "undelete" them without touching coordinates file. I guess that it could be done just touching topology files. Is it correct??? The results I'm looking for is to turn invisible some atoms. Any suggestion??? Thanks in advance, César.- _______________________________________________ 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
