Does anyone know that the difference between "actlist" and "fix atom"?
It seems both are capable of performing partial optimization.
If an optimization is performed for formaldehyde with followings coordinates
C 0.000000 0.000000 -1.025176
O 0.000000 0.000000 1.280289
H 0.000000 1.767475 -2.045628
H 0.000000 -1.767475 -2.045628
Is there any difference when the followings command are used
a) set geometry:actlist 4
b) constraints
fix atom 1 2 3
end
Thank you!
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