[AMBER] RESP fitting in solvent

From: Jakub Jakubec via AMBER <amber.ambermd.org>
Date: Fri, 17 Nov 2023 16:30:06 +0100

Hello everyone,

I have a question about the RESP fitting procedure. I am simulating a
cis-platin derivative and therefore, I am using a MCPB.py module to parametrize
it. Throughout the whole process, that is the geometry optimization and force
constant calculation, I have employed a B3LYP functional with TZVPP base with
CPCM water as a solvent.

However, when it comes to ESP calculation, I am unsure what to do. I have
understood that because of error calculation, standard RESP fitting in Amber is
done on a HF/6-31G* level in vacuum. Because I have a Pt atom in my compound, I
have to employ a bigger bases set, so I decided to stick with the level I have
used for optimization and frequency calculation, B3LYP/TZVPP. My question is,
should I include a CPCM solvent in the ESP calculations as well ? I have
already performed both of the RESP fitting, without solvent and with the
solvent and the charges are quite different. Which of them should I use im
subsequent MD simulations ?

Best regards,

Jakub Jakubec

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Received on Fri Nov 17 2023 - 08:00:02 PST
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