[gmx-users] How to fix interfacial tension in NPT

Justin Lemkul jalemkul at vt.edu
Thu Apr 18 20:28:58 CEST 2013

On 4/18/13 10:51 AM, Souilem Safa wrote:
> Dear Gromacs users,
> I have runned a semiisotropic NPT simulation for a membrane, I have fixed
> the pressure in x and y axis and I varied it only in z axis to keep a
> stable interface. But after simulation the obtained interfacial tension is
> far bigger than the experimental value. Experimental is 27 mN.m-1 and the
> simulated one was around 38 mN.m-1.
> I will be very grateful if you can suggest me which parameters should I
> check in order to regulate the interfacial tension value.

You haven't posted your .mdp file or even stated what force field you're using. 
  Is your force field designed to reproduce such surface tension values?  The 
results are only as good as the model itself, and your usage of it.



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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