> So: is anyone (Kim, Ross, DaveM?) using "LES-style NEB/PIMD" right now? My
> tentative feeling is that we should concentrate on getting the multisander
> stuff going (having lots of experience, good documentation, clean code, remove
> unnecessary communications, etc.), and put of any LES-based algorithms for
> Amber 11.
>
>
I have not played with coupling EVB with NEB yet but that would be the
next logical step. I am using multisander for EVB and LES-type PIMD for
nuclear quantization ... currently testing the impact of quantizing
different parts of the system on the "quantum" PMF. Once we have a
hierarchy of communicators in place, the transition to
multisander-PIMD/multisander-EVB should be straightforward.
For Amber 10, I am aiming to get the multisander-EVB/LES-PIMD cleanly,
efficiently working. The EVB with NEB or multisander-PIMD will have to
wait for the future.
-Kim
Received on Wed Jul 25 2007 - 06:07:37 PDT
