q-TIP4P/F

[daniel.... at gmail.com]

I am trying to implement q-TIP4P/F (a flexible, 4-point water model: J. 
Chem. Phys. 131, 024501 (2009)) into cp2k using the VIRTUAL_SITE module to 
keep the negative charge in place. I was able to implement TIP4P (a rigid 
model) without any problem, but I get the following error when I try to use 
q-TIP4P/F:

********************************************************* 
*** ERROR in get_molecule (MODULE molecule_types_new) *** 
********************************************************* 

*** The pointer lci is not associated *** 

I assume this is because VIRTUAL_SITE only works with constrained 
molecules. If so, is there another way to constrain the negative charge for 
a flexible 4-point model? 

I’ve inserted the key areas of my input file for TIP4P (which works) and 
q-TIP4P/F (which doesn’t work) below. I’ve also attached a full input file. 

Thanks, 

-- 
Daniel Sadowsky 
Ecole Polytechnique Fédérale de Lausanne 
Environmental Chemistry Modeling Laboratory 


@IF ( ${MD_FF} == TIP4P ) 
&CONSTRAINT 
SHAKE_TOLERANCE 1.0E-12 
&G3X3 
MOLECULE 2 
ATOMS 1 2 3 
DISTANCES [angstrom] 0.95720 0.95720 1.51390 
&END G3X3 
&VIRTUAL_SITE 
INTERMOLECULAR FALSE 
ATOMS 4 2 1 3 
PARAMETERS 0.128012065 0.128012065 
MOLECULE 2 
&END VIRTUAL_SITE 
&END CONSTRAINT 
@ENDIF 

@IF ( ${MD_FF} == QTIP4PF ) 
&CONSTRAINT 
SHAKE_TOLERANCE 1.0E-12 
&G3X3 
MOLECULE 2 
ATOMS 1 2 3 
DISTANCES [angstrom] 0.95720 0.95720 1.51390 
&END G3X3 
&VIRTUAL_SITE 
INTERMOLECULAR FALSE 
ATOMS 4 2 1 3 
PARAMETERS 0.131940 0.131940 
MOLECULE 2 
&END VIRTUAL_SITE 
&END CONSTRAINT 
@ENDIF 

@IF ( ${MD_FF} == QTIP4PF ) 
&BOND 
ATOMS Ow Hw 
KIND QUARTIC 
K 0.541925 -0.983779 0.926020 
R0 [angstrom] 0.9419 
&END BOND 
&BEND 
ATOMS Hw Ow Hw 
KIND HARMONIC 
K 0.139998 
THETA0 [deg] 107.40 
&END BEND 
@ENDIF
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