FIST - missing torsional

Francesco francesc... at gmail.com
Thu Jan 20 18:43:44 CET 2011


Hi,

trying to simulate with FIST a molecule of benzene writing the
forcefield directly in the input (attached below), even if I put the
shell

&TORSION
   ATOMS C C C C
   K 0.064
   M 3
   KIND CHARMM
   PHI0 [deg] 180.0
&END TORSION

printing at HIGH output level, I have noticed

FORCEFIELD| Missing Torsion           (   C,   C,   C,   C)

Is it an issue?

Thanks in advance,
Francesco



CP2K version 2.2.98 (Development Version)

---------------- INPUT -------------------


&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      &SPLINE
        EMAX_SPLINE 5.00000000E-01
      &END SPLINE
      &BOND
        ATOMS C C
        K 0.05
        R0 [angstrom] 1.390
      &END BOND
      &BOND
        ATOMS C H
        K 0.05
        R0 [angstrom] 1.080
      &END BOND
      &BEND
        ATOMS C C C
        K [rad^-2kjmol] 376.6
        THETA0 [deg] 120.0
      &END BEND
      &BEND
        ATOMS C C H
        K [rad^-2kjmol] 418.8
        THETA0 [deg] 120.0
      &END BEND
      &TORSION
        ATOMS C C C C
        K 0.064
        M 3
        KIND CHARMM
        PHI0 [deg] 180.0
      &END TORSION
      &IMPROPER
        ATOMS C C C H
        K 0.064
        KIND CHARMM
        PHI0 0.0
      &END IMPROPER
      &CHARGE
        ATOM C
        CHARGE -0.115
      &END CHARGE
      &CHARGE
        ATOM H
        CHARGE 0.115
      &END CHARGE
      &NONBONDED
        &LENNARD-JONES
          ATOMS C C
          EPSILON [kjmol] 0.294
          SIGMA [angstrom] 3.35
          RCUT [angstrom] 11.0
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS H H
          EPSILON [kjmol] 0.126
          SIGMA [angstrom] 2.42
          RCUT [angstrom] 11.0
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS C H
          EPSILON [kjmol] 0.289
          SIGMA [angstrom] 1.92
          RCUT [angstrom] 11.0
        &END LENNARD-JONES
      &END NONBONDED
    &END FORCEFIELD
    &POISSON
      POISSON_SOLVER ANALYTIC
      PERIODIC NONE
      &EWALD
        EWALD_TYPE NONE
        ALPHA .44
        GMAX 21
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      PERIODIC NONE
      ABC 20.0 20.0 20.0
    &END CELL
    &COORD
  C      0.000000    0.000000    1.390000     1BEN
  C      1.203775    0.000000    0.695000     1BEN
  C      1.203775    0.000000   -0.695000     1BEN
  C      0.000000    0.000000   -1.390000     1BEN
  C     -1.203775    0.000000   -0.695000     1BEN
  C     -1.203775    0.000000    0.695000     1BEN
  H      0.000000    0.000000    2.470000     1BEN
  H      2.139083    0.000000    1.235000     1BEN
  H      2.139083    0.000000   -1.235000     1BEN
  H      0.000000    0.000000   -2.470000     1BEN
  H     -2.139083    0.000000   -1.235000     1BEN
  H     -2.139083    0.000000    1.235000     1BEN
    &END COORD
    &TOPOLOGY
      &CENTER_COORDINATES T
      &END CENTER_COORDINATES
      CONN_FILE_FORMAT GENERATE
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PRINT_LEVEL HIGH
  PROJECT test2
  RUN_TYPE WFN_OPT
&END GLOBAL


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