David, I forgot to ask: You said that
" the soft core settings that work well for the vdW portion make the charging portion a more "difficult" transformation than normal, and the settings that work well for charging make the vdW portion "difficult". " What settings would you initially suggest to make the changes less difficult? Using sc_power=1 and sc_alpha=0.5 is what you suggest for vdW changes, but what for charge changes? Should I be using sc_power=2 and sc_alpha=1.5 to emulate older behavior? Using sc_power=1 and sc_alpha=X.Y? I'm also a little puzzled by the decomposition of the two calculations if I'm going to be changing sc_power and/or sc_alpha. Should my second calculation merely add an extra modification to the B-states (i.e. after changing atom types in B-states, I extend the trajectory using a .top file with charge changes added to B-states) or should I use a new topology file with my initial change placed in the A-states and only the new (charge) changes placed in the B-states? Thank you again for your help. Matt Ernst Washington State University _______________________________________________ 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
