<p>Hi Navjeet,</p>
<p>The box is defined as a triangular matrix, so the volume equals the product of the diagonal elements.</p>
<p>Hope it helps,</p>
<p>Tsjerk</p>
<p><blockquote type="cite">On Jan 3, 2011 5:57 PM, "Navjeet Ahalawat" <<a href="mailto:navjeet0211@gmail.com">navjeet0211@gmail.com</a>> wrote:<br><br>Hi all<br>
<br>
I did NPT simulation for 30 ns using triclinic box (-angles 88.30,<br>
107.40, 112.20) and Isotropic pressure coupling. Now i want to use<br>
average box size for production run (NVT). But I am confused because i<br>
am not able to get the meaning of the output values of the log file.<br>
<br>
<br>
Log file output.....<br>
<br>
<====== ############### ==><br>
<==== A V E R A G E S ====><br>
<== ############### ======><br>
<br>
Energies (kJ/mol)<br>
Bond Angle Proper Dih. Ryckaert-Bell. LJ-14<br>
9.31715e+02 2.35558e+03 1.63083e+02 5.15266e+03 1.79003e+03<br>
Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential<br>
1.63211e+04 2.86765e+04 -1.72320e+05 -4.98704e+04 -1.66800e+05<br>
Kinetic En. Total Energy Temperature Pressure (bar) Cons. rmsd ()<br>
1.27874e+04 -1.54012e+05 1.49958e+02 1.07033e+00 0.00000e+00<br>
<br>
Box-X Box-Y Box-Z Volume Density (SI)<br>
4.44479e+00 4.49781e+00 4.88259e+00 9.76118e+01 1.04364e+03<br>
<br>
If Box-X Box-Y Box-Z represent average value of a b c then volume<br>
does not correspond to my triclinic box because its just<br>
multiplication of Box-X Box-Y Box-Z. So Please can anybody help me<br>
which volume should I consider for next NVT production run.<br>
<br>
Any help in this regard would be highly appreciated.<br>
<br>
<br>
Thanks & Regards,<br>
Navjeet Ahalawat<br>
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