jalemkul at vt.edu
Thu Sep 13 23:02:59 CEST 2018
On 9/13/18 4:34 PM, Huang, Tina wrote:
> How do I unsubscribe? :)
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> On Thu, Sep 13, 2018 at 10:45 AM, Alex <alexanderwien2k at gmail.com> wrote:
>> Dear all,
>> I wonder how tau-p/tau-t can affect on simulation and how it should be
>> chosen wisely according to the system of study?
>> Also, the performance of GMX-2018.2 is around 10 ns/day for NVT/NpT
>> equilibration of a system while the performance increases to around 18
>> ns/day for the NVT production simulation of the same system. Do you think
>> the only reason for the difference is that I use dt = 0.001 for
>> but dt = 0.002 for the production? or something else might also play role?
>> Thank you.
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Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
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