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Re: [lammps-users] Interfacial tension (IFT)
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Re: [lammps-users] Interfacial tension (IFT)


From: "Ahmed E. Ismail" <aeismail@...24...>
Date: Wed, 20 Dec 2017 04:42:55 +0000

Hi, Robert:

The best way to reduce fluctuations are the most straightforward: run larger systems and longer simulations.

Also, you should not be using NPT simulations to determine the surface tension. You can equilibrate using NPT, then deform the box to create the "head space" corresponding to the vapor phase, and then run in the NVT ensemble to get the surface tension.

—AEI

On Sat, Dec 16, 2017 at 10:10 AM Robert McAllen <mm229196@...7278...> wrote:


My system is largely anisotropic, comprising many unsymmetric lipids in contact with the aqueous phase.

T
here are large fluctuations in pressure tensor when I try to simulate at NPT ensemble. So, I could not obtain reliable IFT values. 

Is there any way to reduce those fluctuations?


S
increly
 





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