[gmx-users] Run NVT equilibrium

[Vy Phan]

Thank a lot for your clearly explanation.

Tuong Vy

2015-05-24 0:28 GMT+09:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> On 5/23/15 10:40 AM, Vy Phan wrote:
>
>> Dear all,
>> I wonder why , on some tutorial, running NVT equilibrium we need only the
>> em.gro (the final coordinate of energy minimization step) . why do we not
>> need em.edr ?
>>
>>
> Because there's no information in the .edr file that is needed to start
> NVT after EM.  You only need the minimized coordinates at that point.
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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