Dear Gromacs users, I want to perform a thermodynamic integration using heavy H´s in my system. I am somewhat confused about how to deal with dummy atoms that originate from heavy H´s. Do I still have to substract the appropriate mass from the atom the dummy atom is attached to? I suppose I would change the momentum part of phase space otherwise.
Cheers Luther _______________________________________________ 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
