[CP2K-user] [CP2K:12965] qTIP4P/f force field model
Ivan Jackson
chemiva... at gmail.com
Mon Mar 9 21:17:49 UTC 2020
Dear Prof. Kuehne,
I am really sorry for the confusion. I indeed changed the intramolecular
O-H stretch to Quartic one as shown below:
&BOND
ATOMS OW HW
KIND QUARTIC
K 0.54192489 -0.9837788 0.9260195
R0 [angstrom] 0.9419
&END BOND
This is the corrected force field setup:
&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 QUARTIC
K 0.54192489 -0.9837788 0.9260195
R0 [angstrom] 0.9419
&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 0.139997992060672
THETA0 [deg] 107.40
&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
I have attached the proper input file now.
Apologies for the confusion,
Best Regards,
Ivan Jackson
On Monday, March 9, 2020 at 8:05:33 PM UTC+1, tkuehne wrote:
>
> 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 <che... at gmail.com
> <javascript:>>:
>
> 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
> td... at mail.upb.de <javascript:>
> +49/(0)5251/60-5726
>
>
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