[gmx-users] replica exchange

[Ilya Chorny]

Hi Luca,

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. 


Thanks


Ilya

 
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.
> 
> 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
>