I actually don't understand exactly what u are asking .. since I am not an expert with gromacs.. <div><br></div><div>I don't know when is was written .. Here are some lines from the log files of simulation ...</div>
<div><div>Statistics over 1500001 steps using 300001 frames</div><div><br></div><div> Energies (kJ/mol)</div><div> Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14</div><div> 7.35090e+03 4.37413e+02 3.60104e+03 5.26705e+03 2.58894e+04</div>
<div> LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential</div><div> 1.05399e+05 -2.92853e+03 -6.79288e+05 -1.07015e+05 -6.41286e+05</div><div> Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar)</div>
<div> 1.03484e+05 -5.37802e+05 3.00003e+02 -2.37485e+02 1.02890e+00</div><div> Constr. rmsd</div><div> 0.00000e+00</div><div><br></div><div> Box-X Box-Y Box-Z</div><div> 7.42618e+00 7.42618e+00 7.42618e+00</div>
<div><br></div><div> Total Virial (kJ/mol)</div><div> 3.44183e+04 3.40020e+01 -1.17357e+01</div><div> 3.42160e+01 3.45369e+04 -2.46337e+01</div><div> -1.16644e+01 -2.48479e+01 3.44949e+04</div><div>
<br></div><div> Pressure (bar)</div><div> 1.99809e+00 9.48448e-02 4.57909e-01</div><div> 7.74354e-02 4.97824e-01 1.84797e+00</div><div> 4.52125e-01 1.86535e+00 5.90776e-01</div><div><br></div>
<div> Total Dipole (D)</div><div> -1.86272e+02 4.46310e+01 2.08554e+02</div><div><br></div><div> T-Protein T-non-Protein</div><div> 2.99904e+02 3.00013e+02</div><div><br></div><div><br></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>M E G A - F L O P S A C C O U N T I N G</div>
<div><br></div><div><br></div><div>There were in total 1502 frames (as shown in VMD )... </div><div><br></div><div>I don't know about how it compared with the coordinates of the structure that I gave to grompp</div><div>
<br></div><div>--------</div><div><br></div><div>Pls guide</div><div><br></div><div><br></div><div><br></div><br>-- <br>Bharat<br>Ph.D. Candidate<br>Room No. : 7202A, 2nd Floor<br>Biomolecular Engineering Laboratory<br>Division of Chemical Engineering and Polymer Science<br>
Pusan National University<br>Busan -609735<br>South Korea<br>Lab phone no. - +82-51-510-3680, +82-51-583-8343<div>Mobile no. - 010-5818-3680<br>E-mail : <a href="mailto:monu46010@yahoo.com" target="_blank">monu46010@yahoo.com</a></div>
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