[CP2K-user] qTIP4P/f force field model

[Ivan Jackson]

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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