[CP2K-user] [CP2K:12965] qTIP4P/f force field model

[Thomas Kühne]

Dear Ivan, 

the q-TIP4P/F model of Habershon et al. contains an anharmonic 
intramolecular O-H stretch, not a harmonic one (KIND G87). If I 
remember correctly, in the original paper a quartic potential is described, 
though there exist also an equivalent Morse-based parametrization. 

Cheers, 
Thomas  

> Am 09.03.2020 um 19:16 schrieb Ivan Jackson <chemiva... at gmail.com>:
> 
> Hi,
> 
> I am trying to run bulk water NVT simulation using Scott Habershon's q-TIP4P/F model (J. Chem. Phys. 131, 024501 (2009)) in CP2K. Starting from TIP4P-2005, I changed the TIP4P-2005 intermolecular parameters to be as defined for q-TIP4p/f model. However, when I run the simulation, it crashes after a few steps.  When I analyse the resultant trajectory, I noticed that the OH bond length increases to 1.8 angstroms (far away from r_0=0.94 angstrom for q-TIP4P/f), where as I able to run the original TIP4P-2005 without any issues. Do you any idea about how to resolve this particular issue for the q-TIP4P/f model? If any there are any inconsistencies in my input, I would be really grateful if you could point them out. The relevant part of force field model in my input file is:
> 
> &FORCE_EVAL
>    METHOD  FIST
>    &MM
>      &FORCEFIELD
>        &SPLINE
>          RCUT_NB     0.9000000000000000E+01
>          EMAX_SPLINE     1.0000000000000000E+06
>        &END SPLINE
>        &NONBONDED
>          &LENNARD-JONES
>            ATOMS OW OW
>            EPSILON     9.3200000000000003E+01
>            SIGMA     3.1589000000000000E+00
>          &END LENNARD-JONES
>          &LENNARD-JONES
>            ATOMS OW MW
>            EPSILON     0.0000000000000000E+00
>            SIGMA     1.0000000000000001E-01
>          &END LENNARD-JONES
>          &LENNARD-JONES
>            ATOMS OW HW
>            EPSILON     0.0000000000000000E+00
>            SIGMA     1.0000000000000001E-01
>          &END LENNARD-JONES
>          &LENNARD-JONES
>            ATOMS HW HW
>            EPSILON     0.0000000000000000E+00
>            SIGMA     1.0000000000000001E-01
>          &END LENNARD-JONES
>          &LENNARD-JONES
>            ATOMS HW MW
>            EPSILON     0.0000000000000000E+00
>            SIGMA     1.0000000000000001E-01
>          &END LENNARD-JONES
>          &LENNARD-JONES
>            ATOMS MW MW
>            EPSILON     0.0000000000000000E+00
>            SIGMA     1.0000000000000001E-01
>          &END LENNARD-JONES
>        &END NONBONDED
>        &CHARGE
>          ATOM OW
>          CHARGE     0.0000000000000000E+00
>        &END CHARGE
>        &CHARGE
>          ATOM HW
>          CHARGE     5.5640000000000001E-01
>        &END CHARGE
>        &CHARGE
>          ATOM MW
>          CHARGE    -1.1128000000000000E+00
>        &END CHARGE
>        &BOND
>          ATOMS OW HW
>          KIND  G87
>          K     5.3550462337743521E-01
>          R0     1.8088458543981376E+00
>        &END BOND
>        &BOND
>          ATOMS OW MW
>          KIND  G87
>          K     0.0000000000000000E+00
>          R0     3.3070207325498757E-01
>        &END BOND
>        &BOND
>          ATOMS HW HW
>          KIND  G87
>          K     0.0000000000000000E+00
>          R0     3.3070207325498757E-01
>        &END BOND
>        &BOND
>          ATOMS HW MW
>          KIND  G87
>          K     0.0000000000000000E+00
>          R0     3.3070207325498757E-01
>        &END BOND
>        &BEND
>          ATOMS HW OW HW
>          KIND  G87
>          K     0.0000000000000000E+00
>          THETA0     1.9111355309337910E+00
>        &END BEND
>        &BEND
>          ATOMS HW OW MW
>          KIND  G87
>          K     0.0000000000000000E+00
>          THETA0     9.5556776546689548E-01
>        &END BEND
>        &BEND
>          ATOMS MW HW OW
>          KIND  G87
>          K     0.0000000000000000E+00
>          THETA0     1.9111355309337910E+00
>        &END BEND
>        &BEND
>          ATOMS MW HW HW
>          KIND  G87
>          K     0.0000000000000000E+00
>          THETA0     1.9111355309337910E+00
>        &END BEND
>        &BEND
>          ATOMS OW HW HW
>          KIND  G87
>          K     0.0000000000000000E+00
>          THETA0     1.9111355309337910E+00
>        &END BEND
>        &BEND
>          ATOMS OW MW HW
>          KIND  G87
>          K     0.0000000000000000E+00
>          THETA0     1.9111355309337910E+00
>        &END BEND
>        &BEND
>          ATOMS HW MW HW
>          KIND  G87
>          K     0.0000000000000000E+00
>          THETA0     1.9111355309337910E+00
>        &END BEND
>      &END FORCEFIELD
> 
> My input file is attached. Many thanks for your help.
> 
> Best Regards.
> Ivan Jackson
> 
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> <test4.inp>



==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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