Re: [AMBER] Minimization equilibration of protein+ligand prior to TI setup

From: David Case <>
Date: Tue, 24 Dec 2019 02:36:42 +0000

On Mon, Dec 23, 2019, Debarati DasGupta wrote:

>I am trying to equilibrate my system (protein =286 residues, ligand is C3N (6 atoms)287-RES_ID) and I am providing the input files I used.

It's unlikley to be a problem with the input files. How did you make
the C3N residue library? Have you tried a test heating simulation
without the ligand? Or with just something like water there?


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Received on Mon Dec 23 2019 - 19:00:03 PST
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