[gmx-users] NVT Equilibration

[Justin A. Lemkul]

Ravi Kumar Venkatraman wrote:
> *Dear All,
>               But I scaled the solvent box according to the density 
> using editconf_d command line. Then I carried out EM and NVT equilibration.*
> 

Scaling the box with editconf simply scales the coordinates of the molecules in 
it, which may or may not produce a physically stable condition.  Building a 
better starting box is the proper solution, as Dallas suggested.

-Justin

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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

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