Feature #2761
lincs-order 4 is too conservative for some force fields
Status:
New
Priority:
Low
Assignee:
-
Category:
core library
Target version:
-
Difficulty:
uncategorized
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 about 1 year 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 about 1 year ago
But if the connectivity is low, lowering the lincs order will have no effect on the minimum cell size.