"""
This module contains all of the qmmm namelist variables for the
amber programs and automatically loads those dictionaries with the
default values found in that program (sander only).
GPL LICENSE INFO
Copyright (C) 2010 Jason Swails and Ben Roberts
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place - Suite 330,
Boston, MA 02111-1307, USA.
"""
[docs]class qmmm:
def __init__(self):
self.sander = { 'qmcut' : -1,'iqmatoms' : '','qmmask' : '','qmgb' : 2,
'qm_theory' : '', 'qmcharge' : 0,'qmqmdx' : 1,
'verbosity' : 0,'tight_p_conv' : 0,'scfconv' : 1.0e-8,
'errconv' : 1e-1,'ndiis_matrices' :6,'ndiis_attempts' : 0,
'printcharges' : 0, 'printdipole' : 0,'peptide_corr' : 0,
'itrmax' : 1000,'qmshake' : 1,'qmqm_erep_incore' : 1,
'qmmmrij_incore' : 1,'lnk_dis' : 1.09,'lnk_atomic_no' : 1,
'lnk_method' : 1,'spin' : 1, 'pseudo_diag' : 1,
'pseudo_diag_criteria' : 0.05,'qm_ewald' : 1,'qm_pme' : 1,
'kmaxqx' : 5,'kmaxqy' : 5,'kmaxqz' : 5,'ksqmaxq' : 27,
'writepdb' : 0,'qmmm_int' : 1,'adjust_q' : 2,
'diag_routine' : 1, 'density_predict' : 0,
'fock_predict' : 0, 'fockp_d1' : 2.4,'fockp_d2' : -1.2,
'fockp_d3' : -0.8,'fockp_d4' : 0.6,'idc' : 0,'divpb' : 0,
'dftb_maxiter' : 70,'dftb_disper' : 0,
'dftb_3rd_order' : 'NONE','dftb_chg' : 0,
'dftb_telec' : 0,'dftb_telec_step' : 0,
'qmmm_omp_max_threads' : 1, 'chg_lambda' : 1,
'nearest_qm_solvent' : 0,'nearest_qm_solvent_fq' : 1,
'nearest_qm_solvent_resname' : 'WAT '}