unique spline question

Axel akoh... at gmail.com
Wed Nov 28 23:52:10 UTC 2007


hi all!

i'm currently playing around with options to save memory
for a large QM/MM calculation and i noticed, that when
using the default spline settings or using unique splines
with the recommended epsilon of 1.e-12 the memory
consumption is about the same.

am i comparing apples and oranges here?

since the default epsilon is 1e-7 and of course
if i use a 1.e-12 epsilon without unique splines
enabled memory use explodes.

is there any recommendation what would be the best
way to continue?


thanks,
    axel.


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