[gmx-users] Surface Tension Calculation

Lei xiaoainisa at gmail.com
Mon Aug 28 22:40:06 CEST 2017


Hi, gmx users,
I have some questions regarding the surface tension calculation in gromacs.
I was running simulations about interface between phase 1 (solid) and phase
2 (liquid). In my production run, the phase 1 molecules are frozen and I
need to calculate the interfacial tension between phase 1 and phase 2.  I
followed the typical procedure to calculate the surface tension: phase 1 is
sandwiched by phase 2 and the interface is planar.
So my questions are:
1. Is there a way to calculate the interfacial tension between phase 1 and
phase 2?
2. Does the freeze command affect the calculation of tension? Do I need to
freeze phase 1 atoms in the simulation to calculate the interfacial tension
between phase 1 and phase 2?
3. What if I applied the position restraints on the phase 1 atoms instead
of freezing them?
Thank you all and enjoy simulating.


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