Re: free energy methods cheat-sheet/comparison chart

From: Jeffrey Potoff (jpotoffx_at_gmail.com)
Date: Mon Mar 25 2013 - 15:09:53 CDT

This would be a good place to start:

Good Practices in Free-Energy Calculations
Andrew Pohorille , Christopher Jarzynski and Christophe Chipot *
J. Phys. Chem. B, 2010, 114 (32), pp 1023510253

http://pubs.acs.org/doi/abs/10.1021/jp102971x?mi=u2yq2w&af=R&pageSize=20&author=Chipot+C&pubDateRange=epubDateRange

On 3/25/2013 3:56 PM, Thomas C. Bishop wrote:
> This is for a molecular dynamics class I'm doing. The question has
> come up "What's pro/con of diff methods and which works best when &
> where."
>
> Aron gave an excellent start.
> It would be great for experts to offer input and I"ll try to organize
> into something useful.
>
> TOm
>
>
>
> On 03/25/2013 02:50 PM, JC Gumbart wrote:
>> What are you trying to calculate specifically?
>>
>>
>> On Mar 25, 2013, at 2:49 PM, Thomas C. Bishop wrote:
>>
>>> Does anyone happen to have a "cheat-sheet" with the pros and cons of
>>> the diff free-energy methods or a review that provides this
>>> information.
>>>
>>> Thanks in advance,
>>>
>>> TOm
>>>
>>>
>>>
>>> --
>>> *******************************
>>> Thomas C. Bishop
>>> Tel: 318-257-5209
>>> Fax: 318-257-3823
>>> www.latech.edu/~bishop
>>> ********************************
>>
>

-- 
======================================================================
Jeffrey J. Potoff                         jpotoff_at_wayne.edu
Associate Professor and Director of Early Engineering Programs
Department of Chemical Engineering and Materials Science
Wayne State University			  5050 Anthony Wayne Dr
Detroit, MI 48202
http://potoff1.eng.wayne.edu
======================================================================

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