Hi,
These paper should solve few of your doubts
http://banana.cnsm.csulb.edu/ffamber/pdfs/horn_tip4pEW_2004jcp.pdf
http://139.30.122.11/paschek/PAPERS/Paschek_PCCP2011.pdf
Best Regards
Elvis Martis
Ph.D. Student (Computational Chemistry)
at Bombay College of Pharmacy
A Kalina, Santacruz [E], Mumbai 400098, INDIA
W www.elvismartis.in
Skype. adrian_elvis12
-----Original Message-----
From: DmitryASuplatov [mailto:genesup.gmail.com]
Sent: Tuesday, January 17, 2017 8:52 PM
To: amber.ambermd.org
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.
Dmitry
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Received on Tue Jan 17 2017 - 21:30:02 PST
