On Wed, Nov 12, 2008, Robert Duke wrote:
> Multiple processor minimization is very standard; if it does not work, it
> is a bug!!!
True, but note that Ilyas' problem is with minimization coupled to
thermodynamic integration, i.e. minimzation on a "mixed" potential surface.
So this would not arise in pmemd, (although I am still hopeful that sometime
I can convince you that putting TI into pmemd is a worthy goal!)
Volodymyr has pointed out updates that may fix Ilyas' problem. I'm hoping
that this does the trick.
...dac
Received on Fri Dec 05 2008 - 14:33:33 PST
