From e60311cfe3132c4d57ffaf5601d9323a10d8a485 Mon Sep 17 00:00:00 2001 From: "Kurt A. O'Hearn" <ohearnku@msu.edu> Date: Fri, 5 Mar 2021 12:28:57 -0500 Subject: [PATCH] Fix typo in README. Fix issue with CI run script (wrong output file names). --- environ/control_water | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/environ/control_water b/environ/control_water index 1961d0ba..8fe1dfc6 100644 --- a/environ/control_water +++ b/environ/control_water @@ -1,6 +1,6 @@ -simulation_name petn_48256_notab_qeq ! output files will carry this name + their specific extension +simulation_name water_6540_notab_qeq ! output files will carry this name + their specific extension ensemble_type 0 ! 0: NVE, 1: Berendsen NVT, 2: nose-Hoover NVT, 3: semi-isotropic NPT, 4: isotropic NPT, 5: anisotropic NPT -nsteps 100 ! number of simulation steps +nsteps 10 ! number of simulation steps dt 0.25 ! time step in fs periodic_boundaries 1 ! 0: no periodic boundaries, 1: periodic boundaries @@ -13,7 +13,7 @@ remove_CoM_vel 500 ! remove the translational and r nbrhood_cutoff 5.0 ! near neighbors cutoff for bond calculations (Angstroms) bond_graph_cutoff 0.3 ! bond strength cutoff for bond graphs (Angstroms) thb_cutoff 0.001 ! cutoff value for three body interactions (Angstroms) -hbond_cutoff 7.50 ! cutoff distance for hydrogen bond interactions (Angstroms) +hbond_cutoff 7.5 ! cutoff distance for hydrogen bond interactions (Angstroms) charge_method 0 ! charge method: 0 = QEq, 1 = EEM, 2 = ACKS2 cm_q_net 0.0 ! net system charge @@ -48,7 +48,7 @@ geo_format 1 ! 0: custom, 1: pdb, 2: bgf 3: A write_freq 0 ! write trajectory after so many steps traj_compress 0 ! 0: no compression 1: uses zlib to compress trajectory output traj_format 0 ! 0: our own format (below options apply to this only), 1: xyz, 2: bgf, 3: pdb -traj_title WATER_NVE ! (no white spaces) +traj_title water_6540_notab_qeq ! (no white spaces) atom_info 1 ! 0: no atom info, 1: print basic atom info in the trajectory file atom_forces 0 ! 0: basic atom format, 1: print force on each atom in the trajectory file atom_velocities 0 ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file @@ -66,4 +66,3 @@ restrict_type 2 ! -1: all types of atoms, 0 and restart_format 1 ! 0: restarts in ASCII 1: restarts in binary restart_freq 0 ! 0: do not output any restart files. >0: output a restart file at every 'this many' steps - -- GitLab