[AMBER] Lone Pair Issue

From: Li,Haoxi <hl2500.chem.ufl.edu>
Date: Sun, 22 Aug 2021 19:28:36 +0000

Dear Amber Users,

I recently generated Amber input parm7 and rst7 files with CHARMM36m FF from CHARMM-GUI membrane builder. Since the parameters of the ligand are derived from CGenFF, there was a lone pair on the Cl atom of the ligand. This caused an error when I ran the restrained minimization with Amber20: Error in numextra_test. Is there any solution to this problem or do I have to use Amber FF instead? Thank you in advance!


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Received on Sun Aug 22 2021 - 13:00:02 PDT
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