[gmx-users] mismatch between energies of sequential minimization runs

[Efrat Noy]

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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