Re: [AMBER] help in density equilibration

From: Bill Ross <>
Date: Sun, 23 Aug 2015 23:21:39 -0700

How many atoms in your system? How long have you equilibrated for? What does the shape of the volume vs. time curve look like? How is fitted solute rmsd progressing?


<div>-------- Original message --------</div><div>From: Robin Jain <> </div><div>Date:08/23/2015 9:00 PM (GMT-08:00) </div><div>To: amber <> </div><div>Subject: [AMBER] help in density equilibration </div><div>
</div>Dear all users,
I am equilibrating my system at NTP. Now i want to know two things-
1. on using CheckMD command i got following message-
there is vacuum space in the box for .... 2.000A diameter spheres. what
does it means

2. how could i got desired experimental density under NPT condition.

Thanking You.

Robin Jain
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Received on Sun Aug 23 2015 - 23:30:05 PDT
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