<div dir="ltr">Hi,<div><br></div><div>I am trying <span style="color: rgb(0, 0, 0); white-space: pre-wrap;">to run bulk water NVT simulation using </span>Scott Habershon's q<span style="color: rgb(0, 0, 0); white-space: pre-wrap;">-TIP4P/F model (J. </span><span style="color: rgb(0, 0, 0); white-space: pre-wrap;">Chem. Phys. 131, 024501 (2009)) in CP2K. Starting from TIP4P-2005, I changed the </span><span style="color: rgb(0, 0, 0); white-space: pre-wrap;">TIP4P-2005 intermolecular </span><font color="#000000"><span style="white-space: pre-wrap;">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:</span></font></div><div><font color="#000000"><span style="white-space: pre-wrap;"><br></span></font></div><div><font color="#000000"><span style="white-space: pre-wrap;"><div style="">&FORCE_EVAL</div><div style=""> METHOD FIST</div><div style=""> &MM</div><div style=""> &FORCEFIELD</div><div style=""> &SPLINE</div><div style=""> RCUT_NB 0.9000000000000000E+01</div><div style=""> EMAX_SPLINE 1.0000000000000000E+06</div><div style=""> &END SPLINE</div><div style=""> &NONBONDED</div><div style=""> &LENNARD-JONES</div><div style=""> ATOMS OW OW</div><div style=""> EPSILON 9.3200000000000003E+01</div><div style=""> SIGMA 3.1589000000000000E+00</div><div style=""> &END LENNARD-JONES</div><div style=""> &LENNARD-JONES</div><div style=""> ATOMS OW MW</div><div style=""> EPSILON 0.0000000000000000E+00</div><div style=""> SIGMA 1.0000000000000001E-01</div><div style=""> &END LENNARD-JONES</div><div style=""> &LENNARD-JONES</div><div style=""> ATOMS OW HW</div><div style=""> EPSILON 0.0000000000000000E+00</div><div style=""> SIGMA 1.0000000000000001E-01</div><div style=""> &END LENNARD-JONES</div><div style=""> &LENNARD-JONES</div><div style=""> ATOMS HW HW</div><div style=""> EPSILON 0.0000000000000000E+00</div><div style=""> SIGMA 1.0000000000000001E-01</div><div style=""> &END LENNARD-JONES</div><div style=""> &LENNARD-JONES</div><div style=""> ATOMS HW MW</div><div style=""> EPSILON 0.0000000000000000E+00</div><div style=""> SIGMA 1.0000000000000001E-01</div><div style=""> &END LENNARD-JONES</div><div style=""> &LENNARD-JONES</div><div style=""> ATOMS MW MW</div><div style=""> EPSILON 0.0000000000000000E+00</div><div style=""> SIGMA 1.0000000000000001E-01</div><div style=""> &END LENNARD-JONES</div><div style=""> &END NONBONDED</div><div style=""> &CHARGE</div><div style=""> ATOM OW</div><div style=""> CHARGE 0.0000000000000000E+00</div><div style=""> &END CHARGE</div><div style=""> &CHARGE</div><div style=""> ATOM HW</div><div style=""> CHARGE 5.5640000000000001E-01</div><div style=""> &END CHARGE</div><div style=""> &CHARGE</div><div style=""> ATOM MW</div><div style=""> CHARGE -1.1128000000000000E+00</div><div style=""> &END CHARGE</div><div style=""> &BOND</div><div style=""> ATOMS OW HW</div><div style=""> KIND G87</div><div style=""> K 5.3550462337743521E-01</div><div style=""> R0 1.8088458543981376E+00</div><div style=""> &END BOND</div><div style=""> &BOND</div><div style=""> ATOMS OW MW</div><div style=""> KIND G87</div><div style=""> K 0.0000000000000000E+00</div><div style=""> R0 3.3070207325498757E-01</div><div style=""> &END BOND</div><div style=""> &BOND</div><div style=""> ATOMS HW HW</div><div style=""> KIND G87</div><div style=""> K 0.0000000000000000E+00</div><div style=""> R0 3.3070207325498757E-01</div><div style=""> &END BOND</div><div style=""> &BOND</div><div style=""> ATOMS HW MW</div><div style=""> KIND G87</div><div style=""> K 0.0000000000000000E+00</div><div style=""> R0 3.3070207325498757E-01</div><div style=""> &END BOND</div><div style=""> &BEND</div><div style=""> ATOMS HW OW HW</div><div style=""> KIND G87</div><div style=""> K 0.0000000000000000E+00</div><div style=""> THETA0 1.9111355309337910E+00</div><div style=""> &END BEND</div><div style=""> &BEND</div><div style=""> ATOMS HW OW MW</div><div style=""> KIND G87</div><div style=""> K 0.0000000000000000E+00</div><div style=""> THETA0 9.5556776546689548E-01</div><div style=""> &END BEND</div><div style=""> &BEND</div><div style=""> ATOMS MW HW OW</div><div style=""> KIND G87</div><div style=""> K 0.0000000000000000E+00</div><div style=""> THETA0 1.9111355309337910E+00</div><div style=""> &END BEND</div><div style=""> &BEND</div><div style=""> ATOMS MW HW HW</div><div style=""> KIND G87</div><div style=""> K 0.0000000000000000E+00</div><div style=""> THETA0 1.9111355309337910E+00</div><div style=""> &END BEND</div><div style=""> &BEND</div><div style=""> ATOMS OW HW HW</div><div style=""> KIND G87</div><div style=""> K 0.0000000000000000E+00</div><div style=""> THETA0 1.9111355309337910E+00</div><div style=""> &END BEND</div><div style=""> &BEND</div><div style=""> ATOMS OW MW HW</div><div style=""> KIND G87</div><div style=""> K 0.0000000000000000E+00</div><div style=""> THETA0 1.9111355309337910E+00</div><div style=""> &END BEND</div><div style=""> &BEND</div><div style=""> ATOMS HW MW HW</div><div style=""> KIND G87</div><div style=""> K 0.0000000000000000E+00</div><div style=""> THETA0 1.9111355309337910E+00</div><div style=""> &END BEND</div><div style=""> &END FORCEFIELD</div><div style=""><br></div><div style="">My input file is attached. Many thanks for your help.</div><div style=""><br></div><div style="">Best Regards.</div><div style="">Ivan Jackson</div></span></font></div></div>