[gmx-users] About Restraint on Water During NPT

Justin Lemkul jalemkul at vt.edu
Wed Feb 20 22:50:43 CET 2013

On 2/20/13 10:30 AM, vidhya sankar wrote:
> Thank you justin for your  Nice reply
>                                                       As you Mailed Me
> How Could i Check My System Is constructed efficiently or Poorly?
>   Can I Check Through APL?
> I  Have Stopped  EM After Reaching APL as follows in Area.dat for DPPC
> 0.61064642393184     0.64151430945619      0.659925830576451
> I Think The Above Values Are Reasonable

I don't have any specific ideas.  Use your powers of observation based on what 
you see happening.  If water is leaking in significantly, there should be a 
fairly obvious defect in your bilayer somewhere.



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


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