I am running an NPT simulation at 300K using sander. The
system consists of a surface solvated in water. Here I want to calculate
the interfacial tension for this I need to pressure tensor values.
In my mden file I can find the values for Px Py and Pz.
L0 Nsteps time(ps) Etot EKinetic
L1 Temp T_solute T_solv Pres_scal_solu
L2 Pres_scal_solv BoxX BoxY BoxZ
L3 volume pres_X pres_Y pres_Z
L4 Pressure EKCoM_x EKCoM_y EKCoM_z
L5 EKComTot VIRIAL_x VIRIAL_y VIRIAL_z
L6 VIRIAL_tot E_pot E_vdw E_el
L7 E_hbon E_bon E_angle E_dih
L8 E_14vdw E_14el E_const E_pol
L9 AV_permMoment AV_indMoment AV_totMoment Density
dV/dlamb
da
L0 500 0.6875000000E+04 0.2422939764E+04 0.6935114103E+04
L1 0.2839400349E+03 0.2839400349E+03 -.4512174339E+10 0.1000000000E+01
L2 0.1000000000E+01 0.6260445365E+02 0.6176710458E+02 0.9123224324E+02
L3 0.3527876271E+06 -.5163074144E+03 0.3655655459E+03 -.2363064193E+03
L4 -.1290160959E+03 0.5348740188E+02 0.7020438687E+02 0.5993247296E+02
L5 0.1836242617E+03 0.1364413734E+04 -.8579819743E+03 0.6599244522E+03
L6 0.1166356212E+04 -.4512174339E+04 -.7340714267E+04 -.4402385079E+03
L7 0.0000000000E+00 0.1709692062E+04 0.4004781596E+04 0.2480820487E+04
L8 -.7746574404E+03 -.4989803178E+04 0.8379449097E+03 0.0000000000E+00
L9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.4545390321E+00
0.000
0000000E+00
Will this be relevant if I use these values.
Thank You
Kirtana
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Received on Sat Jul 12 2014 - 11:00:02 PDT
