[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.
> Do You Yahoo!?
> Tired of spam? Yahoo! Mail has the best spam protection around
> gmx-users mailing list gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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
More information about the gromacs.org_gmx-users