[gmx-users] em step

Ghermes Chilov Ghermes at belozersky.msu.ru
Thu Feb 13 14:24:17 CET 2003


KAF> sadhna wrote:

KAF>  > Stepsize too small (9.91837e-07 nm)Converged to machine precision,
KAF>  > but not to the requested precision (100)

By the way, if the system contains frozen groups, is the force
relevant to internal strain within this set included into the
minimizing value? And if it is so, would inclusion of this set into
the energy_exlusion group help in avoiding dead-end paths while
steepest descent?

Groetjes, (hope it means something polite ;-)

Ghermes Chilov

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