Dear AmberUsers,
I am a beginner in the field of the quantum chemical calculation, such as
AM1-BCC, and RESP charges.
I've the following problem. My ligand (flexible) contains 80 atoms (33
hydrogens), and I've
8 starting conformation obtained from docking calculation. When I
genereted the input using the antechamber module,
only 5 missing parameter was detected (1 angle which were calculated with
empirical approach, and 4 dihedral
'same as x-..-..-x'), I used the bcc charges. My question: should I use
these charges for my great ligand? I
didn't find any article, in which the ligand was the same size. I've
calculated the AM1-BCC charges for the 8
conformation, how can i decide, which conformation's charges should i use?
Any response and help is highly appreciated.
Balazs Jojart
PhD student
University of Szeged
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Received on Fri Sep 16 2005 - 08:53:00 PDT
