[AMBER] A clear procedure to do WHAM based on the REMD simulations outputs

From: Dongshan Wei <dswei0523.gmail.com>
Date: Mon, 26 Jul 2010 18:43:58 -0400

Hi Everyone,

Recently I want to do a ramachandran plot for an Alanine peptide. I
did a 10ns temperature REMD simulations with 16 replicas. Now I want
to weight the probability for temperatures not at T0 to get the
weighted ramachandran plot. I made a quick look through the mailing
list and find most WHAM is combined with umbrella sampling. Can
somebody give a clear procedure on how to do WHAM based on REMD
simulations outputs?

Thanks so much!


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Received on Mon Jul 26 2010 - 16:00:03 PDT
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