Index

Symbols

--gpu command line option -d command line option -m command line option

-n command line option -s command line option

A

angular_type command line option

B

bisection_level command line option

ble command line option

C

charge command line option, [1] checkpoint_fn command line option chrg command line option classical_coord_file command line option command line option --gpu -d -m -n -s angular_type bisection_level ble charge, [1] checkpoint_fn chrg classical_coord_file damping_factor density_cov, [1] dr_cov dt electrostatic energy_cov, [1], [2] etemp file, [1] fix_angle fix_atoms fix_bond fix_torsion frag, [1] frag1 frag2 gbsa gfn ghost grad_cov, [1] grid_accuracy isotope_indices isotope_num Lbox linear_dependence link loc_cov loc_max_it max_dr, [1] max_it, [1] max_num_atoms_print max_step mb_level neb_k no_damping no_diis no_scf nobsse not_strict num_images num_pifep_samples num_steps, [1] orb orb1 orb2 output_freq parameters plumed_fn PMEk point_group_delta pressure print_CHARMM print_GTO_block print_GTO_shell print_level print_MO, [1] print_MO_details print_pp qm_region quantised_atoms_list radius random_seed rcutoff restart rswitch sampling scaling14 schwarz solvent spin2p1, [1] temp, [1], [2] temp_nhc_length temp_nhc_tau three_body topology tso_for_guess tss_method type, [1], [2], [3], [4], [5] tz uhf use_hcore use_PBC vel_fn vparam write_log

D

damping_factor command line option density_cov command line option, [1]

dr_cov command line option dt command line option

E

electrostatic command line option energy_cov command line option, [1], [2]

etemp command line option

F

file command line option, [1] fix_angle command line option fix_atoms command line option fix_bond command line option

fix_torsion command line option frag command line option, [1] frag1 command line option frag2 command line option

G

gbsa command line option gfn command line option ghost command line option

grad_cov command line option, [1] grid_accuracy command line option

I

isotope_indices command line option

isotope_num command line option

L

Lbox command line option linear_dependence command line option link command line option

loc_cov command line option loc_max_it command line option

M

max_dr command line option, [1] max_it command line option, [1] max_num_atoms_print command line option

max_step command line option mb_level command line option

N

neb_k command line option no_damping command line option no_diis command line option no_scf command line option nobsse command line option

not_strict command line option num_images command line option num_pifep_samples command line option num_steps command line option, [1]

O

orb command line option orb1 command line option

orb2 command line option output_freq command line option

P

parameters command line option plumed_fn command line option PMEk command line option point_group_delta command line option pressure command line option print_CHARMM command line option

print_GTO_block command line option print_GTO_shell command line option print_level command line option print_MO command line option, [1] print_MO_details command line option print_pp command line option

Q

qm_region command line option

quantised_atoms_list command line option

R

radius command line option random_seed command line option rcutoff command line option

restart command line option rswitch command line option

S

sampling command line option scaling14 command line option schwarz command line option

solvent command line option spin2p1 command line option, [1]

T

temp command line option, [1], [2] temp_nhc_length command line option temp_nhc_tau command line option three_body command line option topology command line option

tso_for_guess command line option tss_method command line option type command line option, [1], [2], [3], [4], [5] tz command line option

U

uhf command line option use_hcore command line option

use_PBC command line option

V

vel_fn command line option

vparam command line option

W

write_log command line option