This is the data for 51 mcce runs, I will add the default runs in a week. Also, I'll upload my analysis in a week as well.
There are 3 types of directories:
_together: have the inhibitor boned to the protein
_proteinalone: the protein without the inhibitor
*_inhibitoralone: the inhibitor without the protein
Every directory contains 4 files:
run.prm: all the parameters used in the simulation
fort.38: the occupancy for every conformer including the inhibitor
sum_crg.out: the charge for every conformer without the inhibitor
head3.lst: energy table
This is the data for 51 mcce runs, I will add the default runs in a week. Also, I'll upload my analysis in a week as well.
There are 3 types of directories: _together: have the inhibitor boned to the protein _proteinalone: the protein without the inhibitor *_inhibitoralone: the inhibitor without the protein
Every directory contains 4 files: run.prm: all the parameters used in the simulation fort.38: the occupancy for every conformer including the inhibitor sum_crg.out: the charge for every conformer without the inhibitor head3.lst: energy table