[gmx-users] About Surface tension in lipid simulation.....
ramadavidgroup at gmail.com
Wed Jul 18 15:57:18 CEST 2012
Hi Gromacs Friends,
I completed the Justin Protein KALP - lipid tutorial ...
I want to simulate the DPPC lipid bilayer membrane under
Stress condition ( Lateral tension = 20 mNm/m)..
For stress condition I made the following npt.mdp
; Temperature coupling is on
tcoupl = Berendsen ; More accurate thermostat
tc-grps = Protein DPPC SOL_CL ; three coupling groups
tau_t = 0.1 0.1 0.1 ; time constant, in ps
ref_t = 323 323 323 ; reference
temperature,one for each group,
; Pressure coupling is on
pcoupl = Berendsen ; Pressure coupling on in NPT
pcoupltype = ?????????? ; uniform scaling of x-y box
vectors, independent z
tau_p = 0.5 ; time constant, in ps
ref_p = -30.0 1.0 ; reference pressure, x-y,
z (in bar)
compressibility = 5.0e-5 5.0e-5 ; isothermal compressibility, bar^-1
What pcoupl type Should be used Semisotropic or Surface tension..???? and why???
Thank you in advance...
With Best Wishes and regards ,
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