[gmx-users] Regarding Equilibration

[Justin A. Lemkul]

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

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================