That's a good point Vitaly. Different properties need different tolerances.
2015-10-15 20:50 GMT-05:00 Vitaly V. Chaban :
> Density discrepancy of 12% is unacceptable for any substance.
>
> Melting point is better, if T is in K.
>
> Different properties assume different healthy discrepancy thres
Density discrepancy of 12% is unacceptable for any substance.
Melting point is better, if T is in K.
Different properties assume different healthy discrepancy thresholds.
On Thu, Oct 15, 2015 at 6:02 PM, Victor Rosas Garcia wrote:
> Thanks Justin. That's what I needed to know.
>
> Victor
Thanks Justin. That's what I needed to know.
Victor
2015-10-15 15:58 GMT-05:00 Justin Lemkul :
>
>
> On 10/15/15 4:51 PM, Victor Rosas Garcia wrote:
>
>> hello everybody,
>>
>> Let us say that I have a topology for a small organic molecule. When
>> running NPT equilibration to determine the den
On 10/15/15 4:51 PM, Victor Rosas Garcia wrote:
hello everybody,
Let us say that I have a topology for a small organic molecule. When
running NPT equilibration to determine the density of the solid, I get a
12% error vs experiment. When determining the melting point using simulated
heating, my
hello everybody,
Let us say that I have a topology for a small organic molecule. When
running NPT equilibration to determine the density of the solid, I get a
12% error vs experiment. When determining the melting point using simulated
heating, my error is about 15% vs experiment. Are these errors
