Re: [AMBER] Cellulose-lignin interaction

From: David A Case <>
Date: Thu, 11 Jun 2020 10:12:58 -0400

On Wed, Jun 10, 2020, Pinky Mazumder wrote:
>I am trying to save the *parm7 and rst7 *file of cellulose-lignin structure
>from xleap. It is saying that *'' the files have some atoms not in the
>residue templates''.*

This means that atoms/residues in your input PDB files are not present
in the library files you loaded.

>To solve this problem, what should I do?

LEaP should give you information about which atoms are unmatched. Look
at the loaded libraries (using a text editor), and compare them to what
is in your input PDB file. Generally, you would then edit the PDB file
to make the atom and residue names match up.

...good luck....dac

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Received on Thu Jun 11 2020 - 07:30:03 PDT
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