Thanks Dan.
I will follow your suggestion with Ambertools13.
Best regards
Collins
On Tue, Jul 9, 2013 at 3:00 AM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi,
>
> If the test diffs look normal to you (i.e. the differences seem to be
> just round-off errors) then you're probably OK. I can't remember if in
> AT 1.5 I protected all of the tests for cpptraj that require NetCDF,
> so those could potentially show up as false positives. However, you
> may want to upgrade to AmberTools 13. In the latest patched version of
> AmberTools 13 (which is freely available and can be used alongside any
> other Amber distribution) the NetCDF-dependent tests should exit
> gracefully.
>
> On Mon, Jul 8, 2013 at 6:56 PM, Collins Nganou <nganoucollins.gmail.com>
> wrote:
> > While compile Ambertools1.5 in Amber10 Home, I was struggled with Netcdf
> > linked library. I decided to compile Amber1.5 without Netcdf. The
>
> Could you describe more what system you were trying to compile on,
> what compilers you were using, etc? I highly recommend using NetCDF
> trajectories for simulation and analysis as they are faster to process
> and write, have better precision, and are less error prone than ASCII
> trajectories.
>
> -Dan
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 201
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-9119 (Fax)
>
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Received on Tue Jul 09 2013 - 00:00:03 PDT
