[AMBER] Using chirality restraints for modified residues

From: Baptiste Legrand <bap.legrand.gmail.com>
Date: Thu, 28 Jun 2018 18:03:11 +0200

Dear all,

When I launched calculations on pseudopeptides incorporating non-natural
residues, I had chirality issues. So I would try to fix it using the
chirality restraints on my non-standard residues. I first modified the
makeCHIR_RST file to incorporate these latter and to simply use the
makeCHIR_RST command but it still ignore them.

So, alternatively, I could manually write the chirality restraints in my
*.dist file. Is there a simple way to know the numbering corresponding
to each atoms of my molecules?


Best regards,


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Received on Thu Jun 28 2018 - 09:30:02 PDT
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