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<DIV>Hi all Gromacs users:</DIV>
<DIV> </DIV>
<DIV>In Gromacs 4 paper</DIV>
<DIV>"GROMACS 4 Algorithms for Highly Efficient,Load-Balanced, and Scalable Molecular Simulation"</DIV>
<DIV>"The energy drift for GROMACS is 0.01 kBT/ns
per degree of freedom."</DIV>
<DIV> </DIV>
<DIV>But I don't know how to calculate the value of energy drift. Is this energy
the kinetic energy or</DIV>
<DIV>the sum of kinetic and potential energies? </DIV>
<DIV> </DIV>
<DIV>And if the simulation runs 20ns, is the energy drift the value of energy
difference </DIV>
<DIV>between first and last step divided by the simulation time (20ns)?</DIV>
<DIV> </DIV>
<DIV>Appreciate for any help in advance!</DIV></BODY></HTML>