Hi Andy,
I believe there was some discussion of this on the mailing list recently.
I don't know what the ultimate conclusion was, but I think the answer to
your final question ("is there a simple solution?") is "not really" or
maybe more optimistically "that depends on what you mean by simple."
A really quick search on Google gave me these threads:
http://archive.ambermd.org/201108/0046.html
http://archive.ambermd.org/201112/0128.htm<
http://archive.ambermd.org/201112/0128.html>
Hopefully someone else can be more helpful.
Regards,
Brian
On Mon, Mar 5, 2012 at 4:22 PM, Andy Ballard <ballard.andy.gmail.com> wrote:
> 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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>
--
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Brian Radak : BioMaPS
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Received on Mon Mar 05 2012 - 14:30:03 PST
