On Wed, Dec 14, 2011 at 4:06 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> > $ emerge --search AmberTools
> > Searching...
> > [ Results for search key : AmberTools ]
> > [ Applications found : 1 ]
> >
> > * sci-chemistry/ambertools [ Masked ]
> > Latest version available: 1.5-r1
> > Latest version installed: [ Not Installed ]
> > Size of files: 118,256 kB
> > Homepage: http://ambermd.org/#AmberTools
> > Description: A suite for carrying out complete molecular
> > mechanics
> > investigations
> > License: GPL-2
>
> That's nice of them. I presume they also include all the latest bugfixes
> automagically or have some feature for the end user to know they need to do
> this.
>
I don't think so. A quick look suggests they stop at bugfix.10 (latest
last time they updated it would appear). They do gut the installation a
little bit, not installing anything that builds its own 3rd-party libs
(like mdgx, MMPBSA.py, etc.), which I just saw from a glance at their
custom patch, as well as a bit of monkey-patching to use externally-built
libs, like NetCDF and FFTW-2 (for RISM).
Our build system is not too conducive to package managers right now (which
is probably why AmberTools is masked in that PM).
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Dec 14 2011 - 14:00:03 PST
