Hi Istvan:
About minimization methods in sqm, look at the test case in
amber11/test/antechamber/sustiva. (I've attached the sqm input; you
can just type 'sqm -i sqm.in -o output-file').
With LBFGS, this input runs for 3650 cycles, reaching a final energy
of -120.503799 and a gradient of 0.000498. The energy gets to within 0.1
kcal/mol of its final value after 2270 cycles.
With TCNG, the minimization exits after 10,000 cycles, with a energy of
-120.3472 and a gradient of 0.001713. It gets to within 0.1 kcal/mol
of its final energy after 860 cycles, but this is still 0.17 kcal/mol higher
than the state found by LBFGS.
So: this might be the result of gradients that are slightly wrong, or it might
indicate that one of the parameters defining the TCNG scheme is not set
correctly in sqm. (Or, something else....)
...regards...dave
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Received on Sun Dec 13 2009 - 06:30:05 PST
