[gmx-users] Pressure swings during preliminary runs
wgallin at ualberta.ca
Tue Aug 25 21:36:52 CEST 2009
OK, I see what's going on.
So then, since the instantaneous pressure values are so variable, is
there a reason to implement pressure coupling for an MD run?
On 25-Aug-09, at 1:23 PM, Justin A. Lemkul wrote:
> Warren Gallin wrote:
>> I am trying to simulate the behavior of short peptides in an
>> aqueous solution.
>> When I look at the log of the progress of initial minimization
>> runs and longer production runs I am seeing crazy variations in the
>> pressure, including negative values and positive values well into
>> the 100's of bar.
>> The temperature is equilibrating and stable, so I am thinking
>> that I have missed some salient feature of the barostat.
>> In one case I am not setting any of the relevant barostat
>> parameters, relying on the default values to work - is there
>> someplace where i can find waht the defaults values would be?
> Defaults are applied by grompp; the mdout.mdp file will show all
> default values if you haven't specified them. Otherwise, check out:
> The behavior you are seeing is quite normal. See here:
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