[gmx-developers] g_whom working code

Guillem Portella gportel at gwdg.de
Fri May 27 10:11:02 CEST 2005

Hi all,

While trying to use g_wham I badly discovered that the tool, as implemented in 
the stable release or CVS code, is broken. Searching in the mailing list I 
found that this is not a new problem. 

Don't want to be nasty at all, but I don't really understand how a piece of 
non-working code could be released in the stable version, and how it can 
still be in CVS (really, have a look at the source and you'll discover that 
the reading routine is impossible to parse a file with it). I guess that most 
people just fix it for themselves. 

I saw David Bostik's offer of his g_wham code and I would like to report on 
that. The code works just fine, at least it seems to work for my purposes. So 
I encourage the developers to consider updating the CVS code with the working 
code from David. 

All the best and thanks fo all,


 Guillem Portella 
 Computational biomolecular dynamics group at the 
 Max Planck Institute for Biophysical Chemistry 
 Am Fassberg 11 
 D-37077 Goettingen -- Germany --
 phone: ++49-551-2012309 
 fax: ++49-551-2012302 
 Email: gportel at gwdg.de 

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