SHAKE Question

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1

Hi,

I just wanted to check my understanding about fix shake alongside other fixes which may alter
forces. Am I correct in saying that in order for the constraints to be properly maintained, the fix
implementing SHAKE should come after any fixes that modify forces (like fix setforce, or something
similar)?

Thanks,
Thomas Allen
Dept. of Chemistry, UIUC
Makri Group

2

yes - if you want the final position of the atoms in the SHAKE constraints
to be what you request, then fix shake needs to know all those forces before it can
compute its own force to add to satisfy the constraint.

Steve