[gmx-developers] g_lie

[Anton Feenstra]

Hi,


I've been contacted lately by someone trying to do LIE with gromacs 
using g_lie. The tool as it currently stands does not appear to be 
useful. It takes only one energy file, and does not report the 
individual energy components, only the estimated DG (and a list of 
energy group names used). I haven't been able to locate any recent 
discussion on its use or design on the mailing lists.

I have a version that should be run twice, once for the unboud and once 
for the bound simulation. For the first run, it reports the LJ and Coul 
energy components, which must be supplied to the latter g_lie run.

A number of alternative schemes could be considered, but as it now 
stands, the g_lie that comes with Gromacs cannot do what it should.
What are your thoughts (if any) on what the tool should do?


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | IBIVU/Bioinformatics - Free University  Amsterdam     |
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