AMBER Archive (2007)

Subject: Re: AMBER: TIP5P water simulation using AMBER7

From: David A. Case (case_at_scripps.edu)
Date: Sun Nov 11 2007 - 16:04:08 CST

On Sun, Nov 11, 2007, Biman Jana wrote:

> Yes, this is just a bulk simulation of TIP5P in NPT condition, nothing
> else. please let me know your valuable suggestions where i am going wrong.

(Can't remember if I posted this earlier or not...)

First, check out the test/tip5p files...you can compare your simulation to
that. It is certainly possible that a 2 fs time step is too big for TIP5P.
Any tests I have run on TIP5P have been with a 1 fs step, so you might see if
that helps. Your value of tautp is very small, but I don't know if that would
explain the problems or not....

...dac

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