[gmx-users] question on thermodynamic integration

David van der Spoel spoel at xray.bmc.uu.se
Wed Jul 5 21:49:00 CEST 2006

Manohar Murthi wrote:
> hi everyone,
> i'd like to know whether people have attempted to do
> thermodynamic integration by continuously changing a
> constraint distance with time. i've not seen such an
> approach discussed on this mailing list, and i'm
> wondering whether it's an incredibly stupid idea for
> some reason i have yet to fathom. 

that works out of the box but you need to use LINCS as the constraint 

> i'm also curious about the distribution of work values
> (integral (dH/dLambda) dLambda) encountered when one
> does this for a solvated system.
> any feedback will be most appreciated.
> cheers
> mo
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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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