Hello,
This probably deserves its own, new thread (the deviation from the original
thread causes a bit of confusion now, and even more later).
On Sun, May 8, 2011 at 2:44 PM, Kamali Sripathi <ksripath.umich.edu> wrote:
> Hi Dan and Amber users,
>
> I've been compiling the latest version of AmberTools on a Mac machine with
> Snow Leopard.
>
> I have a follow-up question about compiling AmberTools and running tests:
> I've been running the tests in
> usr/local/amber11/AmberTools/test/ptraj_comprehensive and this is my
> output:
>
> ptraj: Test multiple ptraj actions.
> diffing dist_end_to_end.list.save with dist_end_to_end.list
> PASSED
> ==============================================================
> diffing omega.save with omega
> PASSED
> ==============================================================
> diffing phi.save with phi
> PASSED
> ==============================================================
> diffing psi.save with psi
> PASSED
> ==============================================================
> diffing watershell.list.save with watershell.list
> PASSED
> ==============================================================
> diffing test.mdcrd.save with test.mdcrd
> PASSED
> ==============================================================
> ptraj was not built with NetCDF support - skipping this test.
>
> Is it a problem that ptraj was not built with NetCDF support?
>
Only if you want to process NetCDF trajectories. Is there a reason you
compiled without NetCDF support? (You have to go out of your way to omit
NetCDF support). As I (and others) have said numerous times on this list,
NetCDF trajectories are superior in every way, and should almost always be
used.
(In fact, I think it should be changed to the default trajectory type in
future Amber versions).
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Sun May 08 2011 - 06:00:03 PDT
