[gmx-developers] Re: [gmx-users] replica exchange

[Luca Monticelli]

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.

Cheers,

luca



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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Luca Monticelli, PhD
Department of Biological Sciences
University of Calgary
2500 University Drive NW
Calgary, AB, T2N 1N4, Canada
e-mail: lmonti at ucalgary.ca
Phone: (403) 220-2264
Fax: (403) 289-9311
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