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?