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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