[gmx-users] Re:g_enemat

[lloyd riggs]

Dear All,

I was going to use g_enemat to make my life easier than splitting things up into individual files for a break down of multiple components in a trajectory (multiple protein domains and atooms, etc...I indexed before the run rather complex or long depending on your point of view).

When I use g_enemat_d with a 2 group set as a test I get the following;

----dat file

2 
sans-p
3b

----

Opened traj_5.edr as double precision energy file
Will read groupnames from inputfile
Read 2 groups
group 0WARNING! could not find group (null):sans-p-sans-p (0,0)in energy file
WARNING! could not find group (null):sans-p-3b (0,1)in energy file
group 1WARNING! could not find group (null):3b-3b (1,1)in energy file

Will select half-matrix of energies with 6 elements
Last energy frame read 200 time 4000.000          
Will build energy half-matrix of 2 groups, 6 elements, over 201 frames
While typing at your keyboard, suddenly...
...nothing happens.
WARNING: Not Implemented Yet

---If I switch the above around to 3b then sans-p I get two extra Warning of LJ:3b-3b and Coul:3b-3b not found-----------

if I use g_energy with out the double percission I get the following;

--------

Opened traj_5.edr as double precision energy file
Will read groupnames from inputfile
Read 2 groups
group 1
Will select half-matrix of energies with 6 elements
Last energy frame read 200 time 4000.000          
Will build energy half-matrix of 2 groups, 6 elements, over 201 frames
While typing at your keyboard, suddenly...
...nothing happens.
WARNING: Not Implemented Yet

----

Not implemented yet sounds pretty clear.  If however g_enemat is implemented already (as I read the manual on it), then can somone please let me know how to get it to work?

A note, I did look at all the groups in the file using g_energy_d and the groups it complains about above in all cases are included in the .edr file?  It just cant see them?  I should add, nothing gets written out either.

Any help is appriciated,

Sincerely, 

Stephan Watkins

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