[AMBER] time-dependent distance restraints

From: Sundar <jubilantsundar.gmail.com>
Date: Thu, 17 Jan 2019 10:07:47 -0600

Hi all,

I have a few distance restraints in my simulation running for 100ns.
I divided the duration of my MD into 3 stages applying different weights
like below,

 &wt type='REST',
 &wt type='REST',
&wt type='REST', istep1=5000001,istep2=10000000,value1=1.0,

Implicitly, I am expecting the distance restraint to go off completely
after 20 ns i.e. right after my 3rd weight. But I still see some
contribution in RESTRAINT energy term in md.out file.

Should I apply a 4th &wt with 0.0 for both value1 and value2 running from
10000000 to the end of the simulation?
Any other problems in this?

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Received on Thu Jan 17 2019 - 08:30:01 PST
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