On 3/18/13 9:59 PM, Kieu Thu Nguyen wrote:
Thank Justin !
I made this rectangular box from merging two cubic boxes. And i carry out
equilibrate this box. Do you mean that i should run NVT, and next step run
NPT, to keep box shape fixed ?


I'm not making any recommendation. You haven't provided nearly enough information to do so. Are the two liquids miscible? If they are, then the outcome you reported before is to be expected. If they should not mix, then you still have a problem. You need to post a complete description of what you're working with, .mdp file(s) used, and ideally links to screenshots that show the behavior you are describing. Without that information, it's largely guesswork as to what's really going on.

-Justin

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

Justin A. Lemkul, Ph.D.
Research Scientist
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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