On Sun, Jul 07, 2019, Sadaf Rani wrote:
>I calculated charges for my ligand
>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.
It may be easier to ask antechamber to make a mol2 file (rather than
prepi), and edit the charges there. But you'll still have to be sure
that the atom ordering in the resp and mol2 files are the same.
...dac
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Received on Tue Jul 09 2019 - 06:30:05 PDT
