[gmx-users] Wrtiing pair interaction energy on the fly

sapna sarupria sapna.sarupria at gmail.com
Wed Sep 15 17:32:31 CEST 2010

Dear all

I understand that pair interactions in gromacs are calculated through
assembly loops. Can some one guide me to the resources using which I can
write out the interaction energy/force for each pair directly from gromacs
during the simulation (without using the rerun option). The rerun option is
especially difficult when you want pair interaction between all atoms of
one's system since one has to define that many index groups. I most cases
rerun is good, but in my case I have to test interaction between several

Thanks for your help,

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