Guidelines on setting ewaldErrorTolerance
Posted: Wed Oct 21, 2020 7:31 pm
Hi all,
Is there a set of guidelines for changing ewaldErrorTolerance and changing the nonbonded cutoff to increase simulation speed? I'm considering a simulation where I just push everything to its limit or beyond to points considered not very sensible. One of the easy knobs to twist is to "just increase ewaldErrorTolerance" but I'm not sure if increasing it say, ten times (to 0.005 instead of 0.0005), is catastrophic, not recommended, or probably OK for some situations. Any guidance or a reference to follow up would be really appreciated. Or perhaps some context behind the choice of default - 0.0005
Thanks
Lew
Is there a set of guidelines for changing ewaldErrorTolerance and changing the nonbonded cutoff to increase simulation speed? I'm considering a simulation where I just push everything to its limit or beyond to points considered not very sensible. One of the easy knobs to twist is to "just increase ewaldErrorTolerance" but I'm not sure if increasing it say, ten times (to 0.005 instead of 0.0005), is catastrophic, not recommended, or probably OK for some situations. Any guidance or a reference to follow up would be really appreciated. Or perhaps some context behind the choice of default - 0.0005
Thanks
Lew