Hi,
I am looking to scale non-bonded interactions between two atoms with the
lambda parameter, while keeping other interactions unchanged. I am not
sure how to do this for Coulomb interactions.
Scaling the Lennard-Jones interactions between a specific atom pair
seems straightforward, by setting VA, WA, VB, WB for that pair in the
[PAIRS] directive. However, in order to modify Coulomb interactions
between an atom pair, it seems I need to modify qA and qB for each atom
-- this then affects the interactions between this atom and all other
atoms as well, something I need to avoid.
Is there a way to scale Coulomb interactions for a specific pair of
atoms only?
Thanks in advance --
Matt
--
Matt Wyczalkowski
Doctoral Candidate, Biomedical Engineering
Pappu Lab: http://lima.wustl.edu
Washington University in St. Louis
[EMAIL PROTECTED]
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