AMBER Archive (2007)

Subject: AMBER: polarizable water models.

From: Karen Callahan (graylavender_at_yahoo.com)
Date: Sat May 05 2007 - 01:38:34 CDT

Hi,

I would like to know if it is possible to use POL5
with any version of AMBER. The original paper (J.
Chem. Phys. 2001, 115:5:2237-2251) uses a Buckingham
potential, but I think that AMBER will only calculate
Lennard-Jones potentials, with the exception of AMBER9
using the AMOEBA force field.

Additionally, I would like to know if the TIP3P in
ff02EPr1 contains "extra points" for the lone pairs,
or if it is just TIP3P.

I am interested in running simulations with a rigid,
polarizable water model that includes explicit lone
pairs using AMBER7 or AMBER8. Do you recommend any
force field for this?

Thankyou,
Karen

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