the puzzles of energy fitting
Posted: 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
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