[gmx-users] replica exchange
ichorny at maxwell.compbio.ucsf.edu
Wed Nov 26 00:55:01 CET 2003
That sounds great. I have not started writing the scripts because my
simulations are getting good sampling at one temp, but I was thinking
about future calculations.
On Tue, 2003-11-25 at 15:23, Luca Monticelli wrote:
> Hi Ilya,
> I've been working on a replica exchange
> version of gromacs together with Walter
> Ash (also in Peter Tieleman's group).
> The code seems to be working, but we are
> still testing it; also, we think there
> are still a few things that need to be
> fixed, and we prefer not to release the
> code until we make sure it does not
> contain stupid errors.
> It's not my highest priority project
> (same for Walter), but I think we'll be
> able to release a beta version by the
> end of the year (hopefully).
> Anyway, if you want to use scripts
> (instead of a modified code) it's going
> to be really straightforward.
> Ilya Chorny wrote:
> > Has anyone done replica exchange in gromacs. (i.e written the scripts to
> > due replica exchange). It seems like it would be pretty straight forward
> > but I don't want to reinvent the wheel if its already been invented.
> > Thanks
> > Ilya
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