For charges I was generating resp.prepi file and from there I generate prepc file which one I was loading previously
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________________________________
From: David A Case <david.case.rutgers.edu>
Sent: Wednesday, January 12, 2022 7:37:56 AM
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] regading no tortion terms
On Tue, Jan 11, 2022, MIRA JHAWAR wrote:
>x = loadmol2 morin.mol2
This looks wrong: your residue appears to called "MOL" in the pdb file.
So you need to use something like "MOL = loadmol2 morin.mol2"
You can use the "list" command after the loadmol2 command to see what units
(residues) are loaded, and "desc" command to see what is inside your
MOL residue.
>Warning: Unknown residue: MOL number: 170 type: Terminal/beginning
You get this because of the problem listed above: you haven't loaded any
residue called "MOL"
....dac
p.s. don't forget that you need to get charges for MOL, probably via
antechamber.
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Received on Tue Jan 11 2022 - 20:30:03 PST
