Dear Amber user
I calculated charges for my ligand as mentioned in
http://nickel.jh-inst.cas.cz/www_downloads/resp_fitting.pdf
As per para 10 they have asked to edit atomic charges in prepi file from
resp.out file. However I have confusion in recognising atom numbers in resp
out and in my prepi file.
Can you please suggest me. I have attached both files.
Thank you
Sadaf
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- application/octet-stream attachment: resp.out
- application/octet-stream attachment: bg6.prepi
Received on Sun Jul 07 2019 - 12:00:02 PDT
