[gmx-users] estimation of error using ACF.

Alan Wilter Sousa da Silva alan at biof.ufrj.br
Tue Feb 11 15:19:03 CET 2003

Hi List!

I'm trying to user Linear Interaction Energy method to estimate Binding
Free Energy.

I use for that g_energy with -sum option besides others.

I'm trying to use ACF ( with -fluct -fitfn exp -corr)  to estimate the
error but, when choosing more than one group at g_energy menu I get a
segmentation fault and programme stops at ACF calculations.  When
choosing only one group, things work ok.  But I need to choice more than
one since I'm investigating interactions between ligand/protein.

It is a bug? Or am I doing something wrong about the g_energy command

Thanks in advance,


Alan Wilter S. da Silva
 Laboratório de Física Biológica
  Instituto de Biofísica Carlos Chagas Filho
   Universidade do Brasil/UFRJ
    Rio de Janeiro, Brasil

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