On 20 December 2011 19:23, Mark Williamson <mjw.mjw.name> wrote:
> On 12/20/11 16:20, Marc van der Kamp wrote:
> > On 20 December 2011 12:18, Mark Williamson <mjw.mjw.name> wrote:
> >
> >> On 12/20/11 10:22, Mark Williamson wrote:
> >>> On 12/20/11 10:03, Marc van der Kamp wrote:
> >>>> Hi Ross,
> >>>>
> >> Thanks, Mark.
> > FYI, I was curious and did end up doing a complete fresh installation of
> > AT1.5 and Amber11 (applying all the bugfixes available today). But, as
> > expected, the results from pmemd.cuda_SPDP are identical to those I
> posted
> > earlier.
> > Let me know if you'd like the files necessary for my test-case.
> >
>
>
> Hi Marc,
>
> One further question, ignoring the virial values for the moment, with
> bugfix.20 applied, does your system "denature" as stated in your
> original email?
>
> Hi again,
Yes, the CA RMSD rises really, really quickly - as before. It goes from 1
to 8 Ang in 50 ps.
I expected as much (as the energies behaved pretty much the same as
before), but I couldn't test a longer run until now.
Thanks,
Marc
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Received on Wed Dec 21 2011 - 02:30:03 PST
