File tree Expand file tree Collapse file tree
tests/regression/configs/dna Expand file tree Collapse file tree Original file line number Diff line number Diff line change 22
33run1 :
44 top_traj_file :
5- - " .testdata/benzaldehyde/molecules.top "
6- - " .testdata/benzaldehyde/trajectory.crd "
5+ - " .testdata/dna/md_A4_dna.tpr "
6+ - " .testdata/dna/md_A4_dna_xf.trr "
77 selection_string : " all"
88 start : 0
99 end : 1
Original file line number Diff line number Diff line change 22
33run1 :
44 top_traj_file :
5- - " .testdata/dna/molecules.top "
6- - " .testdata/dna/trajectory.crd "
5+ - " .testdata/dna/md_A4_dna.tpr "
6+ - " .testdata/dna/md_A4_dna_xf.trr "
77 selection_string : " all"
88 start : 0
99 end : 1
Original file line number Diff line number Diff line change 11---
22
33run1 :
4- force_file : " .testdata/benzaldehyde/forces.frc"
54 top_traj_file :
6- - " .testdata/benzaldehyde/molecules.top "
7- - " .testdata/benzaldehyde/trajectory.crd "
5+ - " .testdata/dna/md_A4_dna.tpr "
6+ - " .testdata/dna/md_A4_dna_xf.trr "
87 selection_string : " all"
98 start : 0
109 end : 5
1110 step : 2
12- file_format : " MDCRD"
13- kcal_force_units : True
14- search_type : " grid"
Original file line number Diff line number Diff line change 11---
22
33run1 :
4- force_file : " .testdata/benzaldehyde/forces.frc"
54 top_traj_file :
6- - " .testdata/benzaldehyde/molecules.top "
7- - " .testdata/benzaldehyde/trajectory.crd "
5+ - " .testdata/dna/md_A4_dna.tpr "
6+ - " .testdata/dna/md_A4_dna_xf.trr "
87 selection_string : " all"
98 start : 0
109 end : 1
1110 step : 1
12- file_format : " MDCRD"
1311# kcal_force_units: True
1412 search_type : " RAD"
Original file line number Diff line number Diff line change 11---
22
33run1 :
4- force_file : " .testdata/benzaldehyde/forces.frc"
54 top_traj_file :
6- - " .testdata/benzaldehyde/molecules.top "
7- - " .testdata/benzaldehyde/trajectory.crd "
5+ - " .testdata/dna/md_A4_dna.tpr "
6+ - " .testdata/dna/md_A4_dna_xf.trr "
87 selection_string : " protein"
98 start : 0
109 end : 1
1110 step : 1
12- file_format : " MDCRD"
13- kcal_force_units : True
1411 search_type : " grid"
You can’t perform that action at this time.
0 commit comments