bipin singh wrote:
Hello,
I am using g_enemat to calculate the energy matrix from the energy
file(edr file) and I am supplying Protein as a group in -groups
option.
The command I am supplied is as follows:
g_enemat -f file.edr -groups groups.dat -emat emat.xpm -etot
energy.xvg -temp 328 -nocoul -nolj -nomean
but I am getting the following error
Read 1 groups
group 0WARNING! could not find group (null):Protein-Protein (0,0)in energy file
As written in the manual:
"Energy groups with names like ’Coul-SR:Protein-SOL’ and
’LJ:Protein-SOL’ are expected in the energy
file"
But I am not clear how to get these terms in energy file.....
Whatever name you supply has to be an actual term in the .edr file. Run
g_energy first to get a list of all valid energy terms if you are unfamiliar
with the contents of the .edr file.
-Justin
The energy file I am supplying is from a 100 ns md simulation.
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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