[AMBER] Inquiry about an error message when I constructing the frcmod file for my organometallic complex

From: Yi Ren <yi.ren6.unsw.edu.au>
Date: Thu, 16 Dec 2021 01:22:43 +0000

To whom it may concern

Hope this email finds you well

Currently I am working on the building the parameters files with AMBER for reductive dehalogenase PceA.
Within my protein, there is an organometallic complex cobalt corrinoid.

By using the published reference, I could construct the lib file, but not for the frcmod file.
The xleap keeps reporting the error message for no torsion terms error even though I specified them in frcmod file, as attached screen shot and frcmod input

Similar to the problem posted as the following link

May you please kindly help me to identify problem and any instructions to solve it? Much appreciated

Yi Ren
PhD candidate UNSW

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error no torsion terms.png
(image/png attachment: error_no_torsion_terms.png)

frcmod input.png
(image/png attachment: frcmod_input.png)

Received on Wed Dec 15 2021 - 17:30:02 PST
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