Merge pull request #37 from Zhaoli2042/main

SPC/E NIST Reference Calculation Example

Examples/CO2-MFI/simulation.input

@@ -1,6 +1,6 @@
-NumberOfInitializationCycles 30000
+NumberOfInitializationCycles 5000
 NumberOfEquilibrationCycles  0
-NumberOfProductionCycles     30000
+NumberOfProductionCycles     0
 
 UseMaxStep  no
 MaxStepPerCycle 1

Examples/Reference_NIST_SPCE/Box-1/Box-1.cif

@@ -0,0 +1,36 @@
+data_MFI_SI
+
+_audit_creation_method RASPA-1.0
+_audit_creation_date 2022-11-15
+_audit_author_name 'Zhao Li'
+
+_citation_author_name        'H. van Koningsveld, H. van Bekkum, and J. C. Jansen'
+_citation_title              'On the location and disorder of the tetrapropylammonium (TPA) ion in zeolite ZSM-5 with improved framework accuracy'
+_citation_journal_abbrev     'Acta Cryst.'
+_citation_journal_volume     B43
+_citation_page_first         127
+_citation_page_last          132
+_citation_year               1987
+
+_cell_length_a    30
+_cell_length_b    30
+_cell_length_c    30
+_cell_angle_alpha 100
+_cell_angle_beta  95
+_cell_angle_gamma 75
+_cell_volume      25658.4830
+
+_symmetry_cell_setting          orthorhombic
+_symmetry_space_group_name_Hall 'P 1'
+_symmetry_space_group_name_H-M  'P 1'
+_symmetry_Int_Tables_number     1
+
+_symmetry_equiv_pos_as_xyz 'x,y,z'
+
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_charge

Examples/Reference_NIST_SPCE/Box-1/SPCE.def

@@ -0,0 +1,23 @@
+# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
+647.14
+22064000.0
+-0.217000
+# total number Of atoms
+3
+# Number of groups
+1
+# water-group
+rigid
+# number of atoms
+3
+# atomic positions
+0 O_spce       0.0                     0.0                 0.0
+1 H_spce       0.8164904               0.0                 0.5773590
+2 H_spce      -0.8164904               0.0                 0.5773590
+# Chiral centers Bond  BondDipoles Bend  UrayBradley InvBend  Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
+               0    2            0    0            0       0        0            0         0            0         0               0            0        0            0
+# Bond stretch: atom n1-n2, type, parameters
+0 1 RIGID_BOND
+0 2 RIGID_BOND
+# Number of config moves
+0

Examples/Reference_NIST_SPCE/Box-1/TIP4P.def

@@ -0,0 +1,25 @@
+# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
+647.14
+22064000.0
+-0.217000
+# total number Of atoms
+4
+# Number of groups
+1
+# water-group
+rigid
+# number of atoms
+4
+# atomic positions
+0 Ow       0.0                     0.0                     0.0
+1 Lw       0.0                     0.15                    0.0
+2 Hw       0.75695                 0.58588                 0.0
+3 Hw      -0.75695                 0.58588                 0.0
+# Chiral centers Bond  BondDipoles Bend  UrayBradley InvBend  Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
+               0    3            0    0            0       0        0            0         0            0         0               0            0        0            0
+# Bond stretch: atom n1-n2, type, parameters
+0 1 RIGID_BOND
+0 2 RIGID_BOND
+0 3 RIGID_BOND
+# Number of config moves
+0

Examples/Reference_NIST_SPCE/Box-1/force_field.def

@@ -0,0 +1,8 @@
+# rules to overwrite
+1
+#
+O_spce O_spce   truncated yes
+# number of defined interactions
+0
+# mixing rules to overwrite
+0

Examples/Reference_NIST_SPCE/Box-1/force_field_mixing_rules.def

@@ -0,0 +1,11 @@
+# general rule for shifted vs truncated
+truncated
+# general rule tailcorrections
+no
+# number of defined interactions
+2
+# type interaction, parameters.    IMPORTANT: define shortest matches first, so that more specific ones overwrites these
+O_spce             lennard-jones    78.19743111 3.16555789
+H_spce             lennard-jones    0.0         0.0
+# general mixing rule for Lennard-Jones
+Lorentz-Berthelot