[gmx-developers] stuff in double precision

Erik Lindahl lindahl at cbr.su.se
Mon Feb 5 21:47:40 CET 2007


On Feb 5, 2007, at 9:13 PM, David Mobley wrote:

> OK, this makes sense, I think -- although the other thing to think
> about is that Erik was (is?) working on the ability to evaluate and
> output the potential energy of a particular snapshot at several
> different lambda values from one simulation to allow the use of
> methods like WHAM and BAR for analysis of free energy calculations. We
> want to make sure that we're able to maintain precision so that we can
> subtract the potential energies from these after they are output and
> still have sub-kJ/mol accuracies.

I think (read: hope) that could solve the problem in an easier way  
too, since we'll be adding the free energy contributions separately  
and then merging them with the total energy. In any case it is  
trivial and not performance-sensitive to do that summation outside  
the nonbonded loop in double (it's coming along :-)



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