[AMBER] time of MD

From: Stefania Mirabella <stefania.mirabella.unifi.it>
Date: Mon, 24 Oct 2016 10:33:42 +0200

I am running MDs with Amber of ligand-protein complexes of 20 ns. When
I used a small ligand (MW about 300 Da) the dynamic was long 3-4 days,
but when I changed to a ligand three times bigger (around 900 Da) the
time is dramatically increased to 330 days!
I am using the gaff force field for the organic ligand.
There is something I can do to obtain a reasonable time or I have to
give up with this ligand?
Thank you

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Received on Mon Oct 24 2016 - 02:00:02 PDT
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