Berk,<div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br><br>I can implement the three new pair interaction types.</blockquote><div><br>
If you let me know when you've done this, and where to find it in the
code, I'd love to test it out. I have some binding free energy systems
where I've got fairly good overall answers (reasonably small error)
where if this is working properly, I should be able to get the same
overall binding free energy with the new features, but the energies of
the components should be different (smaller magnitude, hopefully). I'm
hoping that this will actually reduce the error for the charge
component of the calculation significantly. (We're already doing the
vdW component of the calculating using decoupling).<br>
<br>
Thanks,<br>
David<br>
<br>
</div><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Berk.<br><br>_______________________________________________<br>gmx-developers mailing list
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