[gmx-users] proper dihedral scaling in free energy simulation
lqz.fsu at gmail.com
Wed Sep 21 06:39:48 CEST 2011
The current scheme for the proper dihedral scaling for free energy
simulation assumes the same multiplicity for both states. This is
problematic if we want to change, e.g., a CH3 group to an NO2 group. We can
manipulate the topology file to make it right. However, it is not general
and can be confusing for many users.
I'd like to implement simple linear scaling in the code. i.e.,
U(pdih, lambda) = (1-lambda)*U(pdih, A)+lambda*U(pdih, B)
and dU/dlambda = U(pdih, B)-U(pdih, A)
I was wondering if you can give me some hints on how to do that. I notice
there is no multA or multB, instead, only mult.
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