Hi, I would like to perform free energy perturbation using gromacs. I found some tutorial about this type of calculation, but a question is not clear. My calculation is very similar to the calculation described in the tutorial, because I want to change only the non bonded terms. I didn't understand if I need to duplicate also the other terms of the topology file such as bond, angles, pairs, dihedral etc...also when I don't change this type of terms. Thank a lot
Jacopo _______________________________________________ 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
