[AMBER] Use of IPolQ scheme for macromolecular complexes

From: Jakub Jakubec via AMBER <amber.ambermd.org>
Date: Tue, 14 Nov 2023 11:16:20 +0100

Hello everyone,

I am using Amber for simulations of complexes comprised of Pt-based guest an
cucurbituril host. So far, I have been using MCPB.py with standard RESP fitting
for their parametrization. Recentely, I have come across the IPolQ tutorial and
I was thinking about using it. To that end, I have question.

1) So far, my standard process was to fit the RESP charges to guest and host
molecules separately and then combine them in tleap and make a complex out of
them. Would it be possible to use the IpolQ scheme to fit the whole complex
together, that is to derive the charges for both of them at once ? If so, what
would be the main advantage (if any) as opposed to my standard process ?
Best regards,

Jakub Jakubec

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Received on Tue Nov 14 2023 - 02:30:02 PST
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