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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Received on Wed Nov 14 2007 - 06:07:16 PST
