[AMBER] TIP4P-Ew vs TIP3 vs TIP5

From: DmitryASuplatov <genesup.gmail.com>
Date: Tue, 17 Jan 2017 18:21:30 +0300

Dear Amber users,

I am using TIP4P-Ew water model for a "general-purpose" protein-in-water
simulations at 300K with PME electrostatics and FF14SB field.

Please provide your best guess to the following questions:

1/ Is this (TIP4P-Ew) a good choice of a water model?

2/ Would it still be a good choice of a water model if I want to
simulate at 373K?

3/ Would you say that 4-site water is better than 3-site water (e.g.,
TIP3P) and worth the extra computing power?

4/ Would you say that upgrading to the 5-site water would do a better
job (~ provide more meaningful biological predictions of a protein
behaviour in a water solution)?

Thank you.

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Received on Tue Jan 17 2017 - 07:30:04 PST
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