AMBER Archive (2006)

Subject: Re: AMBER: NTT for production run

From: David A. Case (case_at_scripps.edu)
Date: Thu Mar 16 2006 - 12:00:54 CST

On Thu, Mar 16, 2006, Vlad Cojocaru wrote:
>
> I traced back that trajectory (it was ran sometime ago) and I have to
> say "mea culpa" because in fact it was not ntt=0 but rather ntt=3 with
> gamma_ln=0.0 (however, I believe it should be equivalent to ntt=0 ...
> please correct me if I am wrong!).

They are the same, but I did not realize you were trying to do a constant
pressure simulation. With ntt=0, that would correspond to an "NPE" ensemble,
which doesnt' make good sense. If you are doing constant pressure, you
would not expect the total energy (and hence the temp.) to be conserved.

(We should probably think about making the combination ntp=1 and ntt=0 not
allowed....)

...dac

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