[CP2K:3061] FIST - missing torsional

Teodoro Laino teodor... at gmail.com
Fri Jan 21 00:18:59 CET 2011


hi Francesco,

indeed there was a bug when printing the atomic species of the missing parameter. It is now fixed in the CVS and FYI there are still parameters missing:

 FORCEFIELD| Missing Urey-Bradley      (   C,   C,   C)                         
 FORCEFIELD| Missing Urey-Bradley      (   C,   C,   H)                         
 
 FORCEFIELD| Missing Torsion           (   C,   C,   C,   H)                    
 FORCEFIELD| Missing Torsion           (   H,   C,   C,   H)                    
 FORCEFIELD| Missing Out of plane bend (   C,   H,   C,   C)     

you can safely ignore the UB (unless your pot includes them) but the two torsions and the out-of-plane bending maybe not (depends how you setup the improper actually..) ..
Cheers
Teo

On Jan 20, 2011, at 6:43 PM, Francesco wrote:

> 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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