Index

Symbols

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

-n command line option -s command line option

A

a_single_ex command line option angular_type command line option

atob command line option

B

b_single_ex command line option bisection_level command line option

ble command line option btoa 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 a_single_ex angular_type atob b_single_ex bisection_level ble btoa charge, [1] checkpoint_fn chrg classical_coord_file damping_factor density_cov, [1] dets_type dim_trials double_ex dr_cov dt electrostatic energy_cov, [1], [2], [3] etemp file, [1], [2], [3] 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], [2] max_num_atoms_print max_step mb_level mo_reorder model neb_k neno no_damping no_diis no_scf nobsse not_strict num_images num_pifep_samples num_states num_steps, [1] offdiag_correlation optimization orb orb1 orb2 output_freq parameters plumed_fn PMEk point_group_delta precondition_threshold pressure print_CHARMM print_coeff_threshold 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 reference restart rswitch sampling scaling14 schwarz, [1] single_ex solvent spin2p1, [1] spin_filp spin_flip temp, [1], [2] temp_nhc_length temp_nhc_tau three_body topology transxtdvec triplet tso_for_guess tss_method type, [1], [2], [3], [4], [5], [6] tz uhf use_hcore use_PBC vec_cov vel_fn vparam write_log zero_threshold

D

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

double_ex command line option dr_cov command line option dt command line option

E

electrostatic command line option energy_cov command line option, [1], [2], [3]

etemp command line option

F

file command line option, [1], [2], [3] 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], [2] max_num_atoms_print command line option max_step command line option

mb_level command line option mo_reorder command line option model command line option

N

neb_k command line option neno 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_states command line option num_steps command line option, [1]

O

offdiag_correlation command line option optimization command line option 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 precondition_threshold command line option pressure command line option print_CHARMM command line option

print_coeff_threshold 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

reference command line option restart command line option rswitch command line option

S

sampling command line option scaling14 command line option schwarz command line option, [1] single_ex command line option

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

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 transxtdvec command line option

triplet command line option tso_for_guess command line option tss_method command line option type command line option, [1], [2], [3], [4], [5], [6] tz command line option

U

uhf command line option use_hcore command line option

use_PBC command line option

V

vec_cov command line option vel_fn command line option

vparam command line option

W

write_log command line option

Z

zero_threshold command line option