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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