I actually don't understand exactly what u are asking .. since I am not an expert with gromacs..
I don't know when is was written .. Here are some lines from the log files of simulation ... Statistics over 1500001 steps using 300001 frames Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. LJ-14 Coulomb-14 7.35090e+03 4.37413e+02 3.60104e+03 5.26705e+03 2.58894e+04 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. Potential 1.05399e+05 -2.92853e+03 -6.79288e+05 -1.07015e+05 -6.41286e+05 Kinetic En. Total Energy Temperature Pres. DC (bar) Pressure (bar) 1.03484e+05 -5.37802e+05 3.00003e+02 -2.37485e+02 1.02890e+00 Constr. rmsd 0.00000e+00 Box-X Box-Y Box-Z 7.42618e+00 7.42618e+00 7.42618e+00 Total Virial (kJ/mol) 3.44183e+04 3.40020e+01 -1.17357e+01 3.42160e+01 3.45369e+04 -2.46337e+01 -1.16644e+01 -2.48479e+01 3.44949e+04 Pressure (bar) 1.99809e+00 9.48448e-02 4.57909e-01 7.74354e-02 4.97824e-01 1.84797e+00 4.52125e-01 1.86535e+00 5.90776e-01 Total Dipole (D) -1.86272e+02 4.46310e+01 2.08554e+02 T-Protein T-non-Protein 2.99904e+02 3.00013e+02 M E G A - F L O P S A C C O U N T I N G There were in total 1502 frames (as shown in VMD )... I don't know about how it compared with the coordinates of the structure that I gave to grompp -------- Pls guide -- Bharat Ph.D. Candidate Room No. : 7202A, 2nd Floor Biomolecular Engineering Laboratory Division of Chemical Engineering and Polymer Science Pusan National University Busan -609735 South Korea Lab phone no. - +82-51-510-3680, +82-51-583-8343 Mobile no. - 010-5818-3680 E-mail : monu46...@yahoo.com
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