[gmx-users] Regarding Equilibration

Justin A. Lemkul jalemkul at vt.edu
Wed Aug 10 13:02:32 CEST 2011

Ravi Kumar Venkatraman wrote:
> Dear all,
>              Could you please tell me what kind of error limit is 
> accepted for running NVT and NPT equilibration in terms of Temperature, 
> Pressure and Density.

You should obtain the values you set as ref_t and ref_p if you've done 
equilibration properly and for a sufficient time.  How far off are your results? 
  It could be a combination of factors, but without knowing much more about your 
system, .mdp settings, and equilibration scheme, it's impossible to know whether 
or not you should get what you expect.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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