Hi,
I'd like to set up a simulation of a solute in explicit solvent in which
the solute-solvent interactions can be selectively turned off. (i.e. The
force acting on a particular solute (solvent) atom is determined only by
the the other solute (solvent) atoms, and not the solvent (solute) atoms; )
The question I have is how to implement this in the topology file. I
understand I could turn off the solute-solvent Lennard Jones interactions
by editing the relevant ACOEF and BCOEF values in the prmtop file (is there
anything else that would need to be modified?), but I'm not sure how to
turn off the coulomb interactions.
Can anyone see a simple solution to this?
Thanks in advance for any help.
Andy
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Received on Mon Mar 05 2012 - 13:30:02 PST
