[gmx-users] g_enemat error

[Anton Feenstra]

Ghermes Chilov wrote:
> 
> Hello Anton,
> 
> Monday, February 10, 2003, 10:27:02 AM, you wrote:
> 
> AF> Ghermes Chilov wrote:
> >> Hi, Hugo,
> >>
> >> Not long ago I've faced the same problem with g_enemat. In fact I was
> >> not lucky enough to solve it completely, but I've mentioned that changing
> >> options in .mdp could have an impact on g_enemat performance: rlist,
> >> nstlist, pbc and so on. At the end .edr file had all the components I
> >> suspected but g_enemat could not see them. In this situation gmx-users
> >> haven't gave me an advise, but I suspect that (if there is no bug in
> >> the program) only one specific combination of parameters in .mdp works
> Hi, Anton!
> 
> thanks for your detailed comments! I think in a month or so I'll
> return to energy component analysis and will definteley undertake
> something with respect to g_enemat.

Sounds good.


I'd like to add still another comment. It seems that Hugo Verli only
wants to analyze interactions between two groups (Protein and DRG), in
which case g_enemat doesn't really add anything. It would be much
simpler then to use g_energie to plot the relevant energy groups and
use another tool (xmgrace, or awk) to add up the individual components.


-- 
Groetjes,

Anton
 _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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