Re: [AMBER] temperature setting in REMD

From: Carlos Simmerling <>
Date: Wed, 23 Feb 2011 21:57:27 -0500

HVe you done the tutorials? They are a good place to start. I'd you tell us
more about your system we can help more.

On Feb 23, 2011 9:55 PM, "Cheng-I Lee" <> wrote:

Dear AMBER users,

I'm trying to set up a REMD simulation, but don't know how to set the
temperatures. Does anyone has experience for calculating the optimum spacing
of the temperature of a replica exchange run?

Also, how to get the information of probability distribution of potential
energy at a specific temperature (eg. 300K)?

Thanks a lot for the help!

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Received on Wed Feb 23 2011 - 19:00:08 PST
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