Hi I mean after MD the ion was not in the active site, the location of ion is out of the protein.
> My ion jump out of the protein after MD.My ion (MN) has not any covalant > bond by its neibour, just has electrostatic intraction. > is there any line that I have to add to the itp file or top file in order > to > prevent this problem. > -- Tehran University of Medical Sciences www.tums.ac.ir -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. _______________________________________________ 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
