TABLE_RBFE contains computed rbfe for the SAMPL9 challenge. The raw dhdl.xvg
data
produced in step 3 were processed in step 4 with the script RBFE.bash
(see syntax by issuing the command with no args)
All values for rbfe are in kcal/mol
Meaning of the entries in the Table
- DG_bar -> BAR-computed RBFE
- DG_BAR -> v-DSSB-BAR-computed RBFE
- DG_ff_G -> Gaussian forward (bound) forward (unbound) RBFE
- DG_ff_J -> Jarzynski forward (bound) forward (unbound) RBFE
- DG_rr_G -> Gaussian reverse (bound) reverse (unbound) RBFE
- DG_rr_J -> Jarzynski reverse (bound) reverse (unbound) RBFE
- DG_fr_G -> Gaussian forward (bound) reverse (unbound) RBFE
- DG_fr_J -> Jarzynski forward (bound) reverse (unbound) RBFE
- DG_rf_G -> Gaussian reverse (bound) forward (unbound) RBFE
- DG_rf_J -> Jarzynski reverse (bound) forward (unbound) RBFE
- sig_AB_u -> P(W) standard dev for the AB (unbound) process
- sig_AB_b -> P(W) standard dev for the AB (bound) process
- ADT_AB_u -> Anderson Darling test for the AB (unbound) process
- ADT_AB_b -> Anderson Darling test for the AB (bound) process
The file fields_to_print
in the directory
data contains an example of the entries of TABLE_RBFE
you may
want to tabulate.
To get a cuter table based on the fields of your choice, just vissue the following command:
$ cat fields TABLE_RBFE | make_table.awk