Re: [AMBER] amber inputs

From: David A Case <>
Date: Thu, 23 May 2019 10:59:33 -0400

On Thu, May 23, 2019, Sina wrote:

>Dear ambertools users,Hello, I am new with ambertools and I have a
>question.I have tried to take the construction from different tutorials
>and make amber inputs for simple molecule like ethane, but I have failed
>in both ways when I use the 1) xleap or 2) tleap with mol2 file generated
>by antechamber.In the later case the error is as follows,Any help is
>highly appreciated.Sina
>Unknown residue: eth 

We need to know the (exact) commands that you gave to tleap: how did you
load the ethane mol2 file?

After the loadMol2 step, but before the loadPdb step, use the "list"
command to make sure that you have a residue named eth. Use the "desc"
command to examine that contents of that unit.

Also note that residue/atom names are case sensitive: "eth" is not the
same as "ETH". (I have no idea if this is relevant, but it's a common

If you can't figure this out, please post the .mol2 and .frcmod files
from antehcamber, and the exact commands you gave to tleap.


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Received on Thu May 23 2019 - 08:00:03 PDT
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