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Zhaoli2042Zhaoli2042
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Merge pull request #5 from snurr-group/main
new feature + bug fix about restart files
2 parents e7f16db + 7a1d1b2 commit 81db5c2

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‎Examples/Restart-LAMMPS-Example/LMPDataInitial/System_0/init.data‎

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‎Examples/Restart-LAMMPS-Example/RestartInitial/System_0/restartfile‎

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‎Examples/Restart-LAMMPS-Example/TIP4P.def‎

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

‎Examples/Restart-LAMMPS-Example/box.cif‎

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data_MFI_Olson
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_audit_creation_date 2023-11-24
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_audit_creation_method 'Materials Studio'
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_symmetry_space_group_name_H-M 'P1'
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_symmetry_Int_Tables_number 1
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_symmetry_cell_setting triclinic
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loop_
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_symmetry_equiv_pos_as_xyz
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x,y,z
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_cell_length_a 25.6
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_cell_length_b 25.6
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_cell_length_c 25.6
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_cell_angle_alpha 90.0000
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_cell_angle_beta 90.0000
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_cell_angle_gamma 90.0000
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loop_
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_atom_site_label
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_atom_site_type_symbol
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_charge

‎Examples/Restart-LAMMPS-Example/force_field.def‎

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# rules to overwrite
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0
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# number of defined interactions
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0
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# mixing rules to overwrite
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0

‎Examples/Restart-LAMMPS-Example/force_field_mixing_rules.def‎

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# general rule for shifted vs truncated
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truncated
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# general rule tailcorrections
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no
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# number of defined interactions
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3
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# type interaction, parameters. IMPORTANT: define shortest matches first, so that more specific ones overwrites these
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Ow lennard-jones 78.0 3.1536
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Hw lennard-jones 0.0 0.0
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Lw lennard-jones 0.0 0.0
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# general mixing rule for Lennard-Jones
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Lorentz-Berthelot

‎Examples/Restart-LAMMPS-Example/pseudo_atoms.def‎

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#number of pseudo atoms
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3
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#type print as chem oxi mass charge polarization B-factor radii connectivity anisotropic anisotropic-type tinker-type
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Ow yes O O 0 15.9994 0.0 0.0 1.0 1.00 1 0 relative 0
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Hw yes H H 0 1.000794 0.52 0.0 1.0 1.00 1 0 relative 0
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Lw yes L L 0 0.0 -1.04 0.0 1.0 1.00 1 0 relative 0
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‎Examples/Restart-LAMMPS-Example/read_lmp.input‎

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NumberOfInitializationCycles 0
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NumberOfEquilibrationCycles 0
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NumberOfProductionCycles 0
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UseMaxStep yes
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MaxStepPerCycle 1
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RestartFile yes
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RestartInputFileType LAMMPS
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LMPData_Comp_to_Start_with 1
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Read_Boxsize yes
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RandomSeed 0
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NumberOfTrialPositions 10
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NumberOfTrialOrientations 10
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NumberOfBlocks 1
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AdsorbateAllocateSpace 10240
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NumberOfSimulations 1
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SingleSimulation yes
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DifferentFrameworks yes
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InputFileType cif
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FrameworkName box
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UnitCells 0 1 1 1
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UseChargesFromCIFFile yes
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ChargeMethod Ewald
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Temperature 298
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Pressure 4618000.119266109008
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OverlapCriteria 1e5
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CutOffVDW 12.8
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CutOffCoulomb 12.8
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EwaldPrecision 1e-6
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MoviesEvery 12000000
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Component 0 MoleculeName TIP4P
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IdealGasRosenbluthWeight 1.0
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FugacityCoefficient 1.0
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TranslationProbability 1.0
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RotationProbability 1.0
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ReinsertionProbability 1.0
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SwapProbability 1.0
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RunTMMC no
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UseBiasOnMacrostate yes
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TMMCMin 0
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TMMCMax 22
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UpdateTMMCEvery 1000000
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CreateNumberOfMolecules 0
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