Dear all, I am simulating short peptide in GROMACS. Center of mass need to be removed to keep the peptide from jumping out.
I have two questions about this: 1, when I remove COM of the peptide using comm_grps, do I need to put the solvent(including the counter ion) at the same time for COM removal? or the program will take care of the whole system automatically? 2, Can anybody tell how the COM removal is achieved (in gromacs or other methods available)? thank you Qiang _______________________________________________ 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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
