>> Does a different barostat work?
No. Switching to Berendsen barostat did not help.
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Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
Univ. Rochester, Rochester, New York 14627-0216
THE UNITED STATES OF AMERICA
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On 23/08/2011 10:49 AM, Dr. Vitaly V. Chaban wrote:
On 23/08/2011 8:44 AM, Dr. Vitaly V. Chaban wrote:
In the below issue, the barostat is setup semiisotropically and works
only along the "long" direction. The density of the system slowly
grows due to mixing. If this can be useful
Does a di
On Mon, Aug 22, 2011 at 9:02 PM, Dr. Vitaly V. Chaban
wrote:
>> Your density seems to be about 70% of what I would expect. Are you
>> sure that this is not just a normal case of a poorly equilibrated
>> system crashing? That matches with what you say about the density
>> growing (although perhaps
> Your density seems to be about 70% of what I would expect. Are you
> sure that this is not just a normal case of a poorly equilibrated
> system crashing? That matches with what you say about the density
> growing (although perhaps it has more to do with poor equilibration
> than with mixing, as y
>
> On 23/08/2011 8:44 AM, Dr. Vitaly V. Chaban wrote:
>> In the below issue, the barostat is setup semiisotropically and works
>> only along the "long" direction. The density of the system slowly
>> grows due to mixing. If this can be useful
>
> Does a different barostat work?
No idea. Shou
Your density seems to be about 70% of what I would expect. Are you
sure that this is not just a normal case of a poorly equilibrated
system crashing? That matches with what you say about the density
growing (although perhaps it has more to do with poor equilibration
than with mixing, as you
On 23/08/2011 8:44 AM, Dr. Vitaly V. Chaban wrote:
In the below issue, the barostat is setup semiisotropically and works
only along the "long" direction. The density of the system slowly
grows due to mixing. If this can be useful
Does a different barostat work?
Mark
On Mon, Aug 22, 201
In the below issue, the barostat is setup semiisotropically and works
only along the "long" direction. The density of the system slowly
grows due to mixing. If this can be useful
On Mon, Aug 22, 2011 at 5:32 PM, Dr. Vitaly V. Chaban
wrote:
> We are running the system consisting of 84000 atom
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