[gmx-users] interaction energy using g_enemat

[Poojari, Chetan]

Dear All,

I want to calculate interaction energy per residue.

Below is the command i used:

g_enemat -f strand.edr -groups groups.dat -emat strand_emat.xpm


my groups.dat file contains these lines:

3
strand1_SER_34
strand1_THR_36
strand1_TYR_37


When i execute the above g_enemat command i get the below error message:

WARNING! could not find group LJ-SR:strand1_SER_34 -strand1_THR_36  (34,36)in energy file
WARNING! could not find group Coul-SR:strand1_SER_34 -strand1_TYR_37  (34,37)in energy file


My strand.edr file looks like this:

LJ-SR:strand1_SER_34-strand1_THR_36
Coul-SR:strand1_SER_34-strand1_TYR_37



Please can I get some suggestions on how to get around this problem.


Kind Regards,
Chetan


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