Hi everyone,
I have done a QM/MM simulation for a reaction. Now after running the simulation and getting a transition state (TS) I want to know what is the charge associated with my nucleophile at the TS.
I have tried converting *.rst file to mol2 for the TS and final step and at both step I can find the same charge.
Is there any way that I can exactly get the charge of my TS nucleophile?
Any suggestion will be highly appreciated.
with regards,
-Abhishek
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Received on Wed Apr 25 2018 - 09:00:03 PDT
