Hi all
I did NPT simulation for 30 ns using triclinic box (-angles 88.30,
107.40, 112.20) and Isotropic pressure coupling. Now i want to use
average box size for production run (NVT). But I am confused because i
am not able to get the meaning of the output values of the log file.
Log file output.....
<====== ############### ==>
<==== A V E R A G E S ====>
<== ############### ======>
Energies (kJ/mol)
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14
9.31715e+02 2.35558e+03 1.63083e+02 5.15266e+03 1.79003e+03
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential
1.63211e+04 2.86765e+04 -1.72320e+05 -4.98704e+04 -1.66800e+05
Kinetic En. Total Energy Temperature Pressure (bar) Cons. rmsd ()
1.27874e+04 -1.54012e+05 1.49958e+02 1.07033e+00 0.00000e+00
Box-X Box-Y Box-Z Volume Density (SI)
4.44479e+00 4.49781e+00 4.88259e+00 9.76118e+01 1.04364e+03
If Box-X Box-Y Box-Z represent average value of a b c then volume
does not correspond to my triclinic box because its just
multiplication of Box-X Box-Y Box-Z. So Please can anybody help me
which volume should I consider for next NVT production run.
Any help in this regard would be highly appreciated.
Thanks & Regards,
Navjeet Ahalawat
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