2D REST2 with Multiple-windows Umbrella Sampling with Replica Exchange simulation using plumed

[Selene Forget]

Hello,

I would be interested in setting up a 2D REST2 with Multiple-windows Umbrella Sampling with Replica Exchange (USRE) simulation using plumed. This kind of simulations has been done on several systems, all set up on the Genesis program :

https://www.pnas.org/doi/10.1073/pnas.1904707116

Both REST2 and USRE are possible with plumed, but I don not know how to combine both techniques.

More generally, is it possible to do the same as done on Genesis, but with plumed ?

Thanks in advance,

Selene

[Giovanni Bussi]

Hi,

it's not. The REST2 available in gromacs+plumed assumes a fixed exchange pattern that is 1D. It should not be too difficult to modify the code to implement a 2D exchange pattern. I even think someone did it in some local version but I don't remember who... If you are lucky he reads the mailing list :-)

Giovanni

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