[gmx-users] Charge change in free energy calculation

friendli friendli2000 at gmail.com
Fri Sep 26 21:16:26 CEST 2008

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
Mobley's suggetion, 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?

thanks a lot

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