Dear all,
I have a mutation free energy calculation from D(asp) to E(glu). The
charge is not changed for the overall mutation. However, following Dr.
David Molbey's suggesion, electrostatic and VDW interaction should be
modified separately, so in the first step we need to turn off the charge
from D(-1) to D(0).
I learn from the mailing list that it is problematic to do FE
calculations with different charges for initial and final states.
So is that safe to turn off the charge for D and turn on the same charge
for E in this case?
If not, it that OK to perform mutation FE calculation in one step?
or there is no safe way to handle this kind mutations, i.e. mutating
charge groups, currently without special correction?
thank a lot
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
