Le 05/09/2024 à 12:38, Téletchéa Stéphane via AMBER a écrit :
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Dear Javier,
I think I encountered this problem in the past, you need to explicitly
pass the "bond" comment in your leap.in file,
so AMBER understands it as to be bound to the previous and following
amino acid.
See an example here:
http://archive.ambermd.org/201002/0045.html
I think this information is not clear in the tutorial I followed also,
and I only found it in a tool allowing
to automatize most of the steps (very interestingly): MRP.py
(
https://europepmc.org/article/MED/32672967)
https://github.com/pgsahrmann/mrp
Once I found the two "bonds" lines missing in my leap input, and I added
them, it worked as expected :-)
HTH,
Stéphane
--
Maître de conférences Hors Classe, PEDR, HDR
US2B, Nantes Université, CNRS, UMR 6286, Team Structural Bioinformatics, F-44000 Nantes
http://www.us2b.univ-nantes.fr/ -http://www.steletch.org
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Received on Mon Sep 09 2024 - 03:00:02 PDT
