the puzzles of energy fitting

Automatic force field optimization. Given a force field and a set of reference data (e.g. energies and forces from QM calculations, experimental measurements), we tune the force field parameters such that it accurately reproduces the reference data.
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hong huang
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the puzzles of energy fitting

Post by hong huang » Mon Apr 04, 2022 8:04 am

Hello,
I am trying to fit energy by forcebalance. The difference between MM and QM is very large in the output file, but the result says "parameter file is the same as original" as shown in the attachement. Then, I changed the corresponding bond force constant from 50.0 to 100.0, to test whether this change would make the result different, however the result still shows as above, viz. "parameter file is the same as original". Thus, I wonder whether this result is right.
thanks
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