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by hong huang
Mon Apr 04, 2022 8:04 am
Forum: ForceBalance : Automatic Optimization of Force Fields and Empirical Potentials
Topic: the puzzles of energy fitting
Replies: 0
Views: 253

the puzzles of energy fitting

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 thi...