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

From: Debarati DasGupta <debarati_dasgupta.hotmail.com>
Date: Mon, 23 Dec 2019 20:33:03 +0000

Dear All,
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.
The system tries to blow up in the heating phase I get ********energies.
I will really appreciate if you could go through the inputs once and let me know if I have setup anything wrong.

I have to restrain my ligand (287) throughout as it is a weak binder and will need to be tethered to the hotspot location.

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Received on Mon Dec 23 2019 - 13:00:02 PST
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