[gmx-users] Cutoff influence on performance

zugunder schlecht at mail.ru
Tue Dec 18 19:22:25 CET 2012


I have a general question on cutoff values.
I am using an AMBER03 ff and in a number of papers/tutorials the cutoffs for
vdw/coulomb are reported as low as 0.8 (and up to 1.2 - 1.4 depending on the
interaction type). As far as I understand, increasing this value a bit will
not harm unless there are no errors and may increase the accuracy and
reliability of the calculations. But how do the changes of this parameter
affect computation performance? If I, say, set it 1.0, will I see any
significant difference in speed compared to 0.8?

Thank you.

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