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Question about Gibbs simulation of H2

Started by Kimchen, March 20, 2025, 12:32:28 PM

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Kimchen

Hallo everyone, i got an error message of:WARNING: ENERGY DRIFT (INTERNAL CONSISTENCY ERROR IN THE CODE), THE SIMULATION RESULTS ARE WRONG!! in Gibbe ensemble simulation of H2.
Here is my parameters:
force field mixing
# general rule for shifted vs truncated
truncated
# general rule tailcorrections
yes
# number of defined interactions
2
# type interaction, parameters.    IMPORTANT: define shortest matches first, so that more specific ones overwrites these
H_h2           none                                    //
H_com          FEYNMAN HIBBS LENNARD JONES    36.7      2.958        // idem
# general mixing rule for Lennard-Jones
Lorentz-Berthelot
pseudo_atom:
#number of pseudo atoms
2
#type      print   as    chem  oxidation   mass        charge   polarization B-factor radii  connectivity anisotropic anisotropic-type   tinker-type        0
H_h2       yes     H     H     0           0.0         0.468    0.0          1.0      0.31   0            0           relative           0
H_com      no      H     -     0           2.016      -0.936    0.0          1.0      0.31   0            0           relative           0
H2.def:
# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
33.19
1293000.0
-0.22
# Number Of Atoms
3
# Number Of Groups
1
# H2-group
rigid
# number of atoms
3
# atomic positions
0 H_h2    0.0           0.0           0.37
1 H_com   0.0           0.0           0.0
2 H_h2    0.0           0.0          -0.37
# 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
1 2 RIGID_BOND
# Number of config moves
0
Does anyone know whats the problem?

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