[gmx-users] high-temperature MD

[OuyangYanhua]

Dear Justin,
> 
I had run a 300K-MD, now I want to run a high-temperature(380K) MD to compare with the 300K-MD.
The 300K is first equilibrated at NVT, then at NPT and production MD at NPT. So I want to know the high-temperature(380K) MD should run the same as the 300k, which means the 380k is also first equilibrated at NVT, then at NPT and production MD at NPT ensemble.

Best regards,
Ouyang

> 在 2016年10月6日，下午7:22，Justin Lemkul <jalemkul at vt.edu> 写道：
> 
> 
> 
> On 10/6/16 3:52 AM, YanhuaOuyang wrote:
>> Hi, I want to perform a MD of an IDP, whose temperature is set to 380K. As we
>> know, the MD is  equilibrated  firstly at NVT,  then at NPT ensemble and
>> production MD at NPT ensemble normally. Does someone know whether the 380K-MD
>> can only  perform at NVT ensemble since the temperature(380K) is a high
>> temperature? Should I run the MD(380K) at NPT ensemble or at NPT ensemble?
>> 
> 
> 380 K is not very high.  What you choose to do needs to be based on whatever real-world conditions you want to model.
> 
> -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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