[gmx-users] RE : FEP : separating components of dgdl

BON Michael michael.bon at cea.fr
Tue Jan 29 10:24:57 CET 2008

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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