[gmx-users] Re: free energy tutorial

[David van der Spoel]

David Mobley wrote:
> Bharat, Matt, Tsjerk, and all,
> 
> I just put a bit of a tutorial on free energy calculations up at
> http://www.dillgroup.ucsf.edu/~jchodera/group/wiki/index.php/Free_Energy:_Tutorial. 
> 
> This will probably be a work in progress; it is not as step-by-step as
> Tsjerk's (although possibly I could make it that way later), but it IS
> current for GROMACS 3.3/3.3.1. Feel free to contact me directly if
> there are any comments/questions/problems.
> 
> I should mention at this point the tutorial just covers disappearing
> neutral methane in water; I'll probably expand it later. I do think
> this should probably be a standard test case for people starting off
> on free energy calculations, as Michael Shirts and I have both
> calculated values for this in GROMACS with OPLS-AA (and our results
> agree quite well, always a plus).
> 
Thanks David,

I've now put up a list of on-line tutorials under Documentation/Tutorial 
on the website. Please let me know if there are other resources that 
could be added.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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