Re: [AMBER] TIP4P-Ew vs TIP3 vs TIP5

From: Elvis Martis <>
Date: Wed, 18 Jan 2017 05:03:57 +0000

These paper should solve few of your doubts

    Best Regards

Elvis Martis
Ph.D. Student (Computational Chemistry)
 at Bombay College of Pharmacy

A  Kalina, Santacruz [E], Mumbai 400098, INDIA
Skype. adrian_elvis12

-----Original Message-----
From: DmitryASuplatov []
Sent: Tuesday, January 17, 2017 8:52 PM
Subject: [AMBER] TIP4P-Ew vs TIP3 vs TIP5

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.

AMBER mailing list

AMBER mailing list
Received on Tue Jan 17 2017 - 21:30:02 PST
Custom Search