[AMBER] peptide bond restraints

From: lucrecia bogado <lucre686.hotmail.com>
Date: Thu, 12 Jul 2018 22:19:50 +0000

Amber List members,

I'm new to Amber handling and I'm trying to solve a problem:

I have been running production MD simulation of enzyme with a ligand by Amber14 with ff14sb force field in periodic water box, but amidic bond or peptide bond (CO-NH) of the ligand rotates during the dynamics

I would like to know what restrictions should be placed to avoid this rotation or where to look for such specifications, because in the user's manual they are not very clear.

I would appreciate your help.

Thank you,

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Received on Thu Jul 12 2018 - 15:30:02 PDT
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