<div dir="ltr">Dear Prof. Kuehne,<div><br></div><div>I am really sorry for the confusion. I indeed changed the intramolecular O-H stretch to Quartic one as shown below:</div><div><br></div><div><div> &BOND</div><div> ATOMS OW HW</div><div> KIND QUARTIC</div><div> K 0.54192489 -0.9837788 0.9260195</div><div> R0 [angstrom] 0.9419</div></div><div> &END BOND</div><div><br></div><div>This is the corrected force field setup:</div><div><br></div><div><div> &FORCE_EVAL</div><div> METHOD FIST</div><div> &MM</div><div> &FORCEFIELD</div><div> &SPLINE</div><div> RCUT_NB 0.9000000000000000E+01</div><div> EMAX_SPLINE 1.0000000000000000E+06</div><div> &END SPLINE</div><div> &NONBONDED</div><div> &LENNARD-JONES</div><div> ATOMS OW OW</div><div> EPSILON 9.3200000000000003E+01</div><div> SIGMA 3.1589000000000000E+00</div><div> &END LENNARD-JONES</div><div> &LENNARD-JONES</div><div> ATOMS OW MW</div><div> EPSILON 0.0000000000000000E+00</div><div> SIGMA 1.0000000000000001E-01</div><div> &END LENNARD-JONES</div><div> &LENNARD-JONES</div><div> ATOMS OW HW</div><div> EPSILON 0.0000000000000000E+00</div><div> SIGMA 1.0000000000000001E-01</div><div> &END LENNARD-JONES</div><div> &LENNARD-JONES</div><div> ATOMS HW HW</div><div> EPSILON 0.0000000000000000E+00</div><div> SIGMA 1.0000000000000001E-01</div><div> &END LENNARD-JONES</div><div> &LENNARD-JONES</div><div> ATOMS HW MW</div><div> EPSILON 0.0000000000000000E+00</div><div> SIGMA 1.0000000000000001E-01</div><div> &END LENNARD-JONES</div><div> &LENNARD-JONES</div><div> ATOMS MW MW</div><div> EPSILON 0.0000000000000000E+00</div><div> SIGMA 1.0000000000000001E-01</div><div> &END LENNARD-JONES</div><div> &END NONBONDED</div><div> &CHARGE</div><div> ATOM OW</div><div> CHARGE 0.0000000000000000E+00</div><div> &END CHARGE</div><div> &CHARGE</div><div> ATOM HW</div><div> CHARGE 5.5640000000000001E-01</div><div> &END CHARGE</div><div> &CHARGE</div><div> ATOM MW</div><div> CHARGE -1.1128000000000000E+00</div><div> &END CHARGE</div><div> &BOND</div><div> ATOMS OW HW</div><div> KIND QUARTIC</div><div> K 0.54192489 -0.9837788 0.9260195 </div><div> R0 [angstrom] 0.9419</div><div> &END BOND</div><div> &BOND</div><div> ATOMS OW MW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> R0 3.3070207325498757E-01</div><div> &END BOND</div><div> &BOND</div><div> ATOMS HW HW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> R0 3.3070207325498757E-01</div><div> &END BOND</div><div> &BOND</div><div> ATOMS HW MW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> R0 3.3070207325498757E-01</div><div> &END BOND</div><div> &BEND</div><div> ATOMS HW OW HW</div><div> KIND G87</div><div> K 0.139997992060672</div><div> THETA0 [deg] 107.40</div><div> &END BEND</div><div> &BEND</div><div> ATOMS HW OW MW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> THETA0 9.5556776546689548E-01</div><div> &END BEND</div><div> &BEND</div><div> ATOMS MW HW OW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> THETA0 1.9111355309337910E+00</div><div> &END BEND</div><div> &BEND</div><div> ATOMS MW HW HW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> THETA0 1.9111355309337910E+00</div><div> &END BEND</div><div> &BEND</div><div> ATOMS OW HW HW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> THETA0 1.9111355309337910E+00</div><div> &END BEND</div><div> &BEND</div><div> ATOMS OW MW HW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> THETA0 1.9111355309337910E+00</div><div> &END BEND</div><div> &BEND</div><div> ATOMS HW MW HW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> THETA0 1.9111355309337910E+00</div><div> &END BEND</div><div> &END FORCEFIELD</div><div><br></div><div>I have attached the proper input file now. </div><div><br></div><div>Apologies for the confusion,</div><div><br></div><div>Best Regards,</div><div>Ivan Jackson</div><div><br></div><br>On Monday, March 9, 2020 at 8:05:33 PM UTC+1, tkuehne wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word">Dear Ivan, <div><br></div><div>the q<span style="white-space:pre-wrap">-TIP4P/F model of Habershon et al. contains an anharmonic </span></div><div><span style="white-space:pre-wrap">intramolecular O-H stretch, not a harmonic one (KIND G87). </span>If I </div><div>remember correctly, in the original paper a quartic potential is described, </div><div>though there exist also an equivalent Morse-based parametrization. </div><div><br></div><div>Cheers, </div><div>Thomas </div><div><span style="white-space:pre-wrap"><br></span><div><blockquote type="cite"><div>Am 09.03.2020 um 19:16 schrieb Ivan Jackson <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="QBsGJ4YhAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">che...@gmail.com</a>>:</div><br><div><div dir="ltr">Hi,<div><br></div><div>I am trying <span style="white-space:pre-wrap">to run bulk water NVT simulation using </span>Scott Habershon's q<span style="white-space:pre-wrap">-TIP4P/F model (J. </span><span style="white-space:pre-wrap">Chem. Phys. 131, 024501 (2009)) in CP2K. Starting from TIP4P-2005, I changed the </span><span style="white-space:pre-wrap">TIP4P-2005 intermolecular </span><font><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><span style="white-space:pre-wrap"><br></span></font></div><div><font><span style="white-space:pre-wrap"><div>&FORCE_EVAL</div><div> METHOD FIST</div><div> &MM</div><div> &FORCEFIELD</div><div> &SPLINE</div><div> RCUT_NB 0.9000000000000000E+01</div><div> EMAX_SPLINE 1.0000000000000000E+06</div><div> &END SPLINE</div><div> &NONBONDED</div><div> &LENNARD-JONES</div><div> ATOMS OW OW</div><div> EPSILON 9.3200000000000003E+01</div><div> SIGMA 3.1589000000000000E+00</div><div> &END LENNARD-JONES</div><div> &LENNARD-JONES</div><div> ATOMS OW MW</div><div> EPSILON 0.0000000000000000E+00</div><div> SIGMA 1.0000000000000001E-01</div><div> &END LENNARD-JONES</div><div> &LENNARD-JONES</div><div> ATOMS OW HW</div><div> EPSILON 0.0000000000000000E+00</div><div> SIGMA 1.0000000000000001E-01</div><div> &END LENNARD-JONES</div><div> &LENNARD-JONES</div><div> ATOMS HW HW</div><div> EPSILON 0.0000000000000000E+00</div><div> SIGMA 1.0000000000000001E-01</div><div> &END LENNARD-JONES</div><div> &LENNARD-JONES</div><div> ATOMS HW MW</div><div> EPSILON 0.0000000000000000E+00</div><div> SIGMA 1.0000000000000001E-01</div><div> &END LENNARD-JONES</div><div> &LENNARD-JONES</div><div> ATOMS MW MW</div><div> EPSILON 0.0000000000000000E+00</div><div> SIGMA 1.0000000000000001E-01</div><div> &END LENNARD-JONES</div><div> &END NONBONDED</div><div> &CHARGE</div><div> ATOM OW</div><div> CHARGE 0.0000000000000000E+00</div><div> &END CHARGE</div><div> &CHARGE</div><div> ATOM HW</div><div> CHARGE 5.5640000000000001E-01</div><div> &END CHARGE</div><div> &CHARGE</div><div> ATOM MW</div><div> CHARGE -1.1128000000000000E+00</div><div> &END CHARGE</div><div> &BOND</div><div> ATOMS OW HW</div><div> KIND G87</div><div> K 5.3550462337743521E-01</div><div> R0 1.8088458543981376E+00</div><div> &END BOND</div><div> &BOND</div><div> ATOMS OW MW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> R0 3.3070207325498757E-01</div><div> &END BOND</div><div> &BOND</div><div> ATOMS HW HW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> R0 3.3070207325498757E-01</div><div> &END BOND</div><div> &BOND</div><div> ATOMS HW MW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> R0 3.3070207325498757E-01</div><div> &END BOND</div><div> &BEND</div><div> ATOMS HW OW HW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> THETA0 1.9111355309337910E+00</div><div> &END BEND</div><div> &BEND</div><div> ATOMS HW OW MW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> THETA0 9.5556776546689548E-01</div><div> &END BEND</div><div> &BEND</div><div> ATOMS MW HW OW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> THETA0 1.9111355309337910E+00</div><div> &END BEND</div><div> &BEND</div><div> ATOMS MW HW HW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> THETA0 1.9111355309337910E+00</div><div> &END BEND</div><div> &BEND</div><div> ATOMS OW HW HW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> THETA0 1.9111355309337910E+00</div><div> &END BEND</div><div> &BEND</div><div> ATOMS OW MW HW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> THETA0 1.9111355309337910E+00</div><div> &END BEND</div><div> &BEND</div><div> ATOMS HW MW HW</div><div> KIND G87</div><div> K 0.0000000000000000E+00</div><div> THETA0 1.9111355309337910E+00</div><div> &END BEND</div><div> &END FORCEFIELD</div><div><br></div><div>My input file is attached. Many thanks for your help.</div><div><br></div><div>Best Regards.</div><div>Ivan Jackson</div></span></font></div></div><div><br></div>
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