ABF

From: karthik kumar (karthik3327_at_gmail.com)
Date: Sat Apr 13 2013 - 06:45:12 CDT

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Hi Users,

For calculation of dimerization free energy, ABF can be ran in two ways.

1) total reaction coordinate at once.

2) dividing total reaction coordinate into windows.

I am finding out dimerization free energy in bulk solutions, total reaction
coordinate would be from
     3 A to 15 A

Is it a good idea to run at a stretch or divide in windows.

Any suggestion are greatly welcome

Thanks in advance

Karteek Kumar

• Next message: Eric Lang: "Problem with running FEP calculations"
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