MD melting problem
4985... at qq.com
4985... at qq.com
Thu May 3 00:37:55 UTC 2018
Hello, everyone, I recently want simulated the melting structure of molten
salts. The simulation begin with the crystal structure and intend to be
melt at 3000 K in NPT ensemble, but the result is frustrating. After 100 ps
runs, the ions still in crystal structure. The parameters in the force
field is in published paper and widely used, so I wonder maybe I write
something of the input wrong. The input file is listed below, pls help out
the dilemma, thanks very much.
&GLOBAL ! Section with general information
regarding which kind of simulation to perform an parameters for the whole
PROGRAM
PROJECT C6 ! Name of the project. This word will
appear as part of a name of all ouput files (except main ouput file,
specified with -o option)
RUN_TYPE MD ! Molecular Dynamics
PRINT_LEVEL low
&END GLOBAL
&FORCE_EVAL ! This section defines method for calculating energy and forces
METHOD FIST ! Using Molecular Mechanics
STRESS_TENSOR NUMERICAL
&MM
&FORCEFIELD ! This section specifies forcefield parameters
..........
&END FORCEFIELD
&POISSON ! This section specifies parameters for the Poisson solver
&EWALD ! This section specifies parameters for the EWALD summation
method (for the electrostatics)
EWALD_TYPE none ! Standard real-space coulomb potential is computed
together with the non-bonded contributions.
&END EWALD
&END POISSON
&NEIGHBOR_LISTS
GEO_CHECK TRUE
NEIGHBOR_LISTS_FROM_SCRATCH TRUE
VERLET_SKIN 1
&END NEIGHBOR_LISTS
&END MM
&SUBSYS ! This section defines the system
&CELL ! Unit cell set up
ABC 22.56 22.56 22.56 ! Lengths of the cell vectors A, B, and C
ALPHA_BETA_GAMMA 90.0 90.0 90.0
PERIODIC XYZ
&END CELL
&TOPOLOGY
COORD_FILE_NAME NaCl.xyz
COORDINATE xyz ! The type of the file is XYZ
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&MOTION ! This section defines a set of tool connected with the motion of
the nuclei.
&PRINT
&TRAJECTORY
LOG_PRINT_KEY T
FORMAT XMOL
&EACH
MD 10000
&END EACH
ADD_LAST NUMERIC
&END TRAJECTORY
&END PRINT
&MD
ENSEMBLE NPT_I
TEMPERATURE 3000
&BAROSTAT
PRESSURE 0
TEMPERATURE 3000
&END BAROSTAT
&THERMOSTAT
TYPE NOSE
REGION GLOBAL
&NOSE
TIMECON 100
LENGTH 3
MTS 2
&END NOSE
&END THERMOSTAT
TIMESTEP 1.0
STEPS 100000
&END MD
&PRINT
&RESTART
LOG_PRINT_KEY T
&EACH
MD 10000
&END EACH
ADD_LAST NUMERIC
&END RESTART
&END PRINT
&END MOTION
&END
&END MOTION
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