Dear all,
I tried to resp charge optimization to FAD molecule. I calculated esp charges for two geometries of FAD using gaussian and carried out resp fitting in two stages using command,
step1:
respgen -i elongated.ac -o elongated1.respin1 -f resp1 -n 2
respgen -i bent.ac -o bent1.respin1 -f resp1 -n 2
step 2:
respgen -i elongated.ac -o elongated2.respin2 -f resp2 -n 2
respgen -i bent.ac -o bent2.respin2 -f resp2 -n 2
But noticed that resp1 resp2 outputs for two conformations are the same. I have also attached my resp1 outputs created by combining two files for the two different conformations.
My question is it reasonable to have similar outputs for resp fitting for two different conformations of the same molecule?
Thank you very much,
Best,
Nirmani
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Received on Fri May 15 2020 - 07:30:01 PDT
