classical MD as a special case?

[Michal Krompiec]

Hi All,

Sorry if this is a naive question, but is it possible to run classical MD in I-PI? Suppose I set the number of beads to one, is it equivalent to classical MD then? 

Thanks,

Michal

[venkat kapil]

yes.
PIMD with nbeads=1 is MD. 

[Michele Ceriotti]

Reviving this old thread just to say that now we included explicitly some special cases handling to reduce the PIMD-related overhead in cases one runs with nbeads=1

[Marc Riera]

Hey Michele! Thanks for the heads up! Which is the version that includes this?

We are close to get a PBC energy function working for our MB-nrg potentials, so we will soon start to test our implementation with i-pi. I might bug you guys later!

See you!

[Michele Ceriotti]

i-pi/master does have it - in general we have cut down drastically on the number of branches and versions. plan is to merge any new development quickly so as to avoid a proliferation of branches that has affected the development in preparation to v2.