Re: [AMBER-Developers] Possible bug with ntt=3 and ntr=1

From: case <>
Date: Tue, 7 Jul 2009 13:54:04 +0100

On Mon, Jul 06, 2009, Ross Walker wrote:
> I am trying to track down what I think is a bug with GB runs where ntt=3 and
> harmonic restraints (ntr=1) are in use.
> Interestingly everything looks good until NSCM is triggered at step 1000.

This is weird, since NSCM is supposed to be turned off when ntr=1, see line
848 of mdread.f:

   if (ntr.eq.1) &
      nscm = 0

and later, at line 865:

   if(nscm <= 0) nscm = 999999999

So, what value is printed for ncsm in the output? The clear intent, which I
think is correct, is to turn off re-positioning and com removal when ntr=1.
So, we need to figure out why this is not happening.


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Received on Tue Jul 07 2009 - 10:08:19 PDT
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