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Feature #2761

lincs-order 4 is too conservative for some force fields

Added by Mark Abraham 9 months ago. Updated 9 months ago.

Status:
New
Priority:
Low
Assignee:
-
Category:
core library
Target version:
-
Difficulty:
uncategorized
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Description

For example, ClayFF has bonds only in the hydroxyl of its silicate. If I understand correctly, it would only need a LINCS order of 1.

Is there a way we can usefully observe that the bonded connectivity is low, and to have grompp suggest that the user can use a lower lincs-order? In turn, that affects the minimum cell size that the domain decomposition requires.

That would also impact a simulation of diatomic gases, etc.

History

#1 Updated by Berk Hess 9 months ago

The ideal solution would be setting a tolerance (although I don't know in what units) and then having mdrun decide what LINCS parameters to use.

#2 Updated by Berk Hess 9 months ago

But if the connectivity is low, lowering the lincs order will have no effect on the minimum cell size.

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