[gmx-users] Topology file and itp file

[lan hoa Trinh]

awesome :) Thank you!

*Lan Hoa*

2017-04-23 20:15 GMT-05:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> On 4/22/17 10:39 PM, lan hoa Trinh wrote:
>
>> Dear Justin,
>> I am assessing based on a time series. You are right :), even I used the
>> same topology file, the change over time of the potential energy is still
>> different. It is good to know ^&^ . All the information you provided are
>> very helpful. Ok, let me try to express what I 've understood so far:
>> When we assess a single point energy, if the two topology are the same, we
>> will get the same value of energy at a single point (which could be the
>> starting point or an arbitrary point of the trajectory). However, due to
>>
>
> Correct.
>
> the non-producibility, even we get the same value of energy at each single
>> point, it is not true when we try to simulate over a period of time and
>> what we can trust is the the average value.
>>
>
> Correct.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
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