Hi,
I am running 2 sequential minimizations with the same mdp file. As expected the
second minimization stops in step zero and the resulting structures of the 2
minimization runs are identical (RMSD=0.0). But, the energies of the last step
of the first minimization (step 14) and the zero step of the second
minimization are not identical (see below). What could be the reason for this
mismatch?
Thanks, Efrat
First minimization:
Step Time Lambda
14 14.00000 0.00000
Energies (kJ/mol)
Bond Angle Ryckaert-Bell. Improper Dih. LJ-14
1.95260e+01 1.32951e+02 1.29144e+02 3.99233e-01 4.69282e+01
Coulomb-14 LJ (SR) Coulomb (SR) Potential Pressure (bar)
-3.24612e+03 -3.33371e+01 4.24793e+03 1.29742e+03 0.00000e+00
Second minimization:
Step Time Lambda
0 0.00000 0.00000
Energies (kJ/mol)
Bond Angle Ryckaert-Bell. Improper Dih. LJ-14
2.24603e+01 1.31903e+02 1.29221e+02 3.98797e-01 4.61009e+01
Coulomb-14 LJ (SR) Coulomb (SR) Potential Pressure (bar)
-3.24585e+03 -3.32600e+01 4.24778e+03 1.29876e+03 0.00000e+00
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