[gmx-developers] g87 support

Mark Abraham mark.j.abraham at gmail.com
Wed Jan 22 17:37:33 CET 2014


Following up here, I have a patch in gerrit (
https://gerrit.gromacs.org/#/c/2976/) that removes support for g87 and XYZ.
The latter can be read with the GROMACS-supported VMD plugins, so native
support is not needed (even if it works, which I doubt).

On Mon, Apr 15, 2013 at 9:17 AM, David van der Spoel
<spoel at xray.bmc.uu.se>wrote:

> On 2013-04-15 01:01, Mark Abraham wrote:
>> There is one more aspect: .g87 is also the Amber ascii trajectory format
> (Peter Kollman borrowed a lot of code from Wilfred when was doing his
> sabbatical in Groningen). It would be good to hook up with Tom Cheathams
> trajectory reader (or merge that with our own efforts).

AMBER's ASCII trajectory formats and their correspondence to naming
extensions have changed a few times, and I never seem to get a straight
picture of what was what when I Google for it. I'm kinda happy not
supporting any of them natively. Not sure to which Cheatham tool you were
referring, but ptraj in AmberTools and the VMD plugins used in GROMACS seem
like these bases are pretty well covered without trying to fix or maintain
whatever of our g87 / XYZ support actually works.

> Anyway I haven't used this in a while but last time I did it still worked
> some way or another.

Sounds like a worthwhile feature ;-)

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20140122/a97fbcc9/attachment.html>

More information about the gromacs.org_gmx-developers mailing list