[gmx-developers] re: Energy conservation

Erik Lindahl lindahl at sbc.su.se
Sun Apr 9 23:59:26 CEST 2006


> If the constraints are sufficiently tight, and implemented correctly,
> then energy conservation is actually possible -- again, I need to
> provide some more data here -- I agree that hearsay is not definitive
> proof.  I was able to get very good conservation with TINKER -- I'll
> try to get some data together.

I would agree with Michael here. Using double precision and an extra  
iterations in LINCS I managed to achieve virtually perfect (=no  
measurable drift) over half a microsecond, when using a water system  
that was hacked to disable SETTLE.



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