Re: [AMBER] tleap PDB file in ORCA

From: David A Case <>
Date: Thu, 18 Jun 2020 08:04:33 -0400

On Thu, Jun 18, 2020, Benedikt Flöser wrote:
>My question now is: is there a reason why tleap does not print the element
>identity in a column at the end of each line like it is done in PDB files from
>the databank? I realized ORCA is looking for this column and not being able to
>find it, uses the information in the third column which leads to erroneous

It's just ancient code, and its savePdb option is sub-optimal in many
ways. I suggest that you just use ambpdb to create your pdb file,
rather than using the tleap option.

[If you already using mdgx in your workflow, then DSC's suggestion would
also make good sense.]


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Received on Thu Jun 18 2020 - 05:30:04 PDT
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