Re: [AMBER-Developers] Experiences with sleap

From: case <>
Date: Wed, 2 Nov 2011 21:32:10 -0400

On Wed, Nov 02, 2011, Daniel Roe wrote:
> I think the only major thing sleap does that tleap doesn't do is set
> up parms for AMOEBA right?

Please cc comments about sleap to Wei Zhang <>, since he may
not always follow the mail reflector.

Just a brief addition to Jason's post (and Wei can add more if he wants):
There *was* an original intent to create a graphical interface for sleap
(hence the directory name gleap, short for gtk-leap). But Wei later
decided to use Chimera as the graphical interface, and there are now
dropdown menus in Chimera that allow one to build prmtop files and to do
most of the things that tleap does (and more).

But it is the case that (a) only a few people use the Chimera interface;
(b) Wei is basically the only person (maybe along with Eric Pettersen) who
feels comfortable in maintaining the code, so it has languished. [This can
be a cautionary tale to those of you (Dan, Dave C., etc.) who have "your"
code: it may never really take off until/unless you make sure that others
can understand it, can modify it, and actually use and "buy into" it.]

Wei will be at the meeting in January, so we can discuss this then, but email
information exchange prior to that is also encouraged.


AMBER-Developers mailing list
Received on Wed Nov 02 2011 - 19:00:02 PDT
Custom Search