@@ -197,8 +197,8 @@ A script is provided in the [scripts](scripts) directory to measure the angle
197197of interest from the resulting trajectories:
198198
199199``` bash
200- python scripts/measure_angle .py ejm42.prm7 ejm42.dcd 22 24 27 angles_ej42.txt
201- python scripts/measure_angle .py ejm54.prm7 ejm54.dcd 22 24 26 angles_ej54.txt
200+ python scripts/angles .py ejm42.prm7 ejm42.dcd 22 24 27 angles_ej42.txt
201+ python scripts/angles .py ejm54.prm7 ejm54.dcd 22 24 26 angles_ej54.txt
202202```
203203
204204For ` SOMD1 ` and ` GROMACS ` , we can use ` BioSimSpace ` to set up and run the perturbation.
@@ -279,10 +279,10 @@ Once the simulations are complete, we can measure the angle of interest
279279using the provided script:
280280
281281``` bash
282- python scripts/measure_angle .py somd1/no_mod/lambda_0/somd.prm7 somd1/no_mod/lambda_0/traj000000001.dcd 22 24 27 angles_somd1_no_mod_0.txt
283- python scripts/measure_angle .py somd1/no_mod/lambda_1/somd.prm7 somd1/no_mod/lambda_1/traj000000001.dcd 22 24 27 angles_somd1_no_mod_1.txt
284- python scripts/measure_angle .py somd1/mod/lambda_0/somd.prm7 somd1/mod/lambda_0/traj000000001.dcd 22 24 27 angles_somd1_mod_0.txt
285- python scripts/measure_angle .py somd1/mod/lambda_1/somd.prm7 somd1/mod/lambda_1/traj000000001.dcd 22 24 27 angles_somd1_mod_1.txt
282+ python scripts/angles .py somd1/no_mod/lambda_0/somd.prm7 somd1/no_mod/lambda_0/traj000000001.dcd 22 24 27 angles_somd1_no_mod_0.txt
283+ python scripts/angles .py somd1/no_mod/lambda_1/somd.prm7 somd1/no_mod/lambda_1/traj000000001.dcd 22 24 27 angles_somd1_no_mod_1.txt
284+ python scripts/angles .py somd1/mod/lambda_0/somd.prm7 somd1/mod/lambda_0/traj000000001.dcd 22 24 27 angles_somd1_mod_0.txt
285+ python scripts/angles .py somd1/mod/lambda_1/somd.prm7 somd1/mod/lambda_1/traj000000001.dcd 22 24 27 angles_somd1_mod_1.txt
286286```
287287
288288> [ !NOTE]
@@ -420,10 +420,10 @@ process.wait()
420420Again, we can measure the angle of interest using the provided script:
421421
422422``` bash
423- python scripts/measure_angle .py gromacs/no_mod/lambda_0/gromacs.top gromacs/no_mod/lambda_0/gromacs.xtc 22 24 27 angles_gromacs_no_mod_0.txt
424- python scripts/measure_angle .py gromacs/no_mod/lambda_1/gromacs.top gromacs/no_mod/lambda_1/gromacs.xtc 22 24 27 angles_gromacs_no_mod_1.txt
425- python scripts/measure_angle .py gromacs/mod/lambda_0/gromacs.top gromacs/mod/lambda_0/gromacs.xtc 22 24 27 angles_gromacs_mod_0.txt
426- python scripts/measure_angle .py gromacs/mod/lambda_1/gromacs.top gromacs/mod/lambda_1/gromacs.xtc 22 24 27 angles_gromacs_mod_1.txt
423+ python scripts/angles .py gromacs/no_mod/lambda_0/gromacs.top gromacs/no_mod/lambda_0/gromacs.xtc 22 24 27 angles_gromacs_no_mod_0.txt
424+ python scripts/angles .py gromacs/no_mod/lambda_1/gromacs.top gromacs/no_mod/lambda_1/gromacs.xtc 22 24 27 angles_gromacs_no_mod_1.txt
425+ python scripts/angles .py gromacs/mod/lambda_0/gromacs.top gromacs/mod/lambda_0/gromacs.xtc 22 24 27 angles_gromacs_mod_0.txt
426+ python scripts/angles .py gromacs/mod/lambda_1/gromacs.top gromacs/mod/lambda_1/gromacs.xtc 22 24 27 angles_gromacs_mod_1.txt
427427```
428428
429429As before, angle distributions can be measured and visualised using another script:
@@ -462,10 +462,10 @@ somd2 ejm42_ejm54_ghostly.bss --runtime 1ns --frame-frequency 1ps --h-mass-facto
462462Once again, we can measure the angle of interest using the provided script:
463463
464464``` bash
465- python scripts/measure_angle .py somd2/no_mod/system0.prm7 somd2/no_mod/traj_0.00000.dcd 22 24 27 angles_somd2_no_mod_0.txt
466- python scripts/measure_angle .py somd2/no_mod/system1.prm7 somd2/no_mod/traj_1.00000.dcd 22 24 27 angles_somd2_no_mod_1.txt
467- python scripts/measure_angle .py somd2/mod/system0.prm7 somd2/mod/traj_0.00000.dcd 22 24 27 angles_somd2_mod_0.txt
468- python scripts/measure_angle .py somd2/mod/system1.prm7 somd2/mod/traj_1.00000.dcd 22 24 27 angles_somd2_mod_1.txt
465+ python scripts/angles .py somd2/no_mod/system0.prm7 somd2/no_mod/traj_0.00000.dcd 22 24 27 angles_somd2_no_mod_0.txt
466+ python scripts/angles .py somd2/no_mod/system1.prm7 somd2/no_mod/traj_1.00000.dcd 22 24 27 angles_somd2_no_mod_1.txt
467+ python scripts/angles .py somd2/mod/system0.prm7 somd2/mod/traj_0.00000.dcd 22 24 27 angles_somd2_mod_0.txt
468+ python scripts/angles .py somd2/mod/system1.prm7 somd2/mod/traj_1.00000.dcd 22 24 27 angles_somd2_mod_1.txt
469469```
470470
471471And visualise the results:
0 commit comments