Thanks for the quick reply. I have an other question : I ran a quick simulation on a single node using mdrun -sepdvdl and the components are written in the .log file. But the final value of dVpot/dlambda doesn't seem to be the sum of the components above. Example for some step:
VdW and Coulomb SR : dVdl -2.72859e+02 Angle : dVdl 3.56537e+00 Proper Dih. : dVdl -7.31260e-03 Ryckaert-Bell. : dVdl -1.13654e-01 LJ-14 + Coulomb-14 : dVdl 6.39499e+02 Dispersion correc. : dVdl 0.00000e+00 And I read : dVpot/dlambda = 3.62310e+02, instead of 3.70e+02. There is no PME in this sim. What did I forget ? Many thanks in advance, Michaël Bon
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