Re: [AMBER] Error working with pytleap

From: David A Case <>
Date: Mon, 8 Apr 2019 07:44:42 -0400

On Mon, Apr 08, 2019, ARITRA MITRA wrote:
> I have encountered the following error while making
> disulfide linkages through pytleap:

It's possible (maybe even likely) that pytleap has not been updated to
take account of changes in pdb4amber.

> I have started with a clean PDB using the pdb4amber and
> reduce programs. Please help me fix this problem.

You should be able to just use tleap itself at this point. pdb4amber
adds disulfide CONECT records, which tleap then recognizes to create
disulfide bonds. Of course, check your outputs carefully.

....good luck....dac

p.s. new versions of the Amberlite codes will be released soon. The
ones that are in AmberTools18 are in fact quite old.

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Received on Mon Apr 08 2019 - 05:00:03 PDT
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