Re: [AMBER] RESP charges

From: David Case <>
Date: Tue, 9 Jul 2019 13:28:40 +0000

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.


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Received on Tue Jul 09 2019 - 06:30:05 PDT
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