Be careful adding 1M of any salt. Force-field parameters tend to have issues as you increase salt concentration.
(see: https://www.nature.com/articles/s41598-017-18633-y for instance)
-Micholas
-----Original Message-----
From: Jisha B <jisha.b.k0511.gmail.com>
Sent: Wednesday, May 6, 2020 11:55 AM
To: AMBER.ambermd.org
Subject: [EXTERNAL] [AMBER] addions
Dear all,
I have this system where I need to add the counterions of Na+ and the salt of 1M NaCl according to a protocol.
I am aware of how to add Na+ using "addions cc Na+ 0" command in tleap. But I have no idea how to add the salt part. How to do that? Could someone guide me on this? I am a beginner.
--
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Received on Wed May 06 2020 - 10:30:02 PDT
