Re: [AMBER-Developers] Experiences with sleap

From: case <>
Date: Thu, 3 Nov 2011 23:16:19 -0400

On Thu, Nov 03, 2011, Eric Pettersen wrote:
> The way Chimera interfaces with sleap is that it writes an sleap
> command file and invokes sleap with that command file, and then reads
> back in any pertinent output files (for the add-ions and add-solvent
> tools). So I guess my question is how compatible is the command
> syntax between sleap and tleap? If the syntaxes are very similar it
> should be easy to convert Chimera to using tleap if needed.

This is good to know, since the command files for tleap and sleap are
indeed nearly identical. And tleap is a very "clean" build (ANSI C with
no dependencies, and code that changes only rarely), so a switch-over
might be fairly straightforward. (If you got "Dock Prep" to work, tleap
should be a piece of cake.)

Does the Tools -> Structure Editing -> AddH routine use Wei's code? Does
anything else?

I really need to free up time to learn Chimera better, especially the "Build
Structure" tool. But I suspect that there are still times when I will use
xleap for interactive structure building, just because I am so familiar with
it (quirks and all).


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Received on Thu Nov 03 2011 - 20:30:04 PDT
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