<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Ivan, <div class=""><br class=""></div><div class="">the q<span class="" style="white-space: pre-wrap;">-TIP4P/F model of Habershon et al. contains an anharmonic </span></div><div class=""><span class="" style="white-space: pre-wrap;">intramolecular O-H stretch, not a harmonic one (KIND G87). </span>If I </div><div class="">remember correctly, in the original paper a quartic potential is described, </div><div class="">though there exist also an equivalent Morse-based parametrization. </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas </div><div class=""><span style="white-space: pre-wrap;" class=""><br class=""></span><div><blockquote type="cite" class=""><div class="">Am 09.03.2020 um 19:16 schrieb Ivan Jackson <<a href="mailto:chemiva...@gmail.com" class="">chemiva...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Hi,<div class=""><br class=""></div><div class="">I am trying <span style="white-space: pre-wrap;" class="">to run bulk water NVT simulation using </span>Scott Habershon's q<span style="white-space: pre-wrap;" class="">-TIP4P/F model (J. </span><span style="white-space: pre-wrap;" class="">Chem. Phys. 131, 024501 (2009)) in CP2K. Starting from TIP4P-2005, I changed the </span><span style="white-space: pre-wrap;" class="">TIP4P-2005 intermolecular </span><font class=""><span style="white-space: pre-wrap;" class="">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 class=""><font class=""><span style="white-space: pre-wrap;" class=""><br class=""></span></font></div><div class=""><font class=""><span style="white-space: pre-wrap;" class=""><div style="" class="">&FORCE_EVAL</div><div style="" class=""> METHOD FIST</div><div style="" class=""> &MM</div><div style="" class=""> &FORCEFIELD</div><div style="" class=""> &SPLINE</div><div style="" class=""> RCUT_NB 0.9000000000000000E+01</div><div style="" class=""> EMAX_SPLINE 1.0000000000000000E+06</div><div style="" class=""> &END SPLINE</div><div style="" class=""> &NONBONDED</div><div style="" class=""> &LENNARD-JONES</div><div style="" class=""> ATOMS OW OW</div><div style="" class=""> EPSILON 9.3200000000000003E+01</div><div style="" class=""> SIGMA 3.1589000000000000E+00</div><div style="" class=""> &END LENNARD-JONES</div><div style="" class=""> &LENNARD-JONES</div><div style="" class=""> ATOMS OW MW</div><div style="" class=""> EPSILON 0.0000000000000000E+00</div><div style="" class=""> SIGMA 1.0000000000000001E-01</div><div style="" class=""> &END LENNARD-JONES</div><div style="" class=""> &LENNARD-JONES</div><div style="" class=""> ATOMS OW HW</div><div style="" class=""> EPSILON 0.0000000000000000E+00</div><div style="" class=""> SIGMA 1.0000000000000001E-01</div><div style="" class=""> &END LENNARD-JONES</div><div style="" class=""> &LENNARD-JONES</div><div style="" class=""> ATOMS HW HW</div><div style="" class=""> EPSILON 0.0000000000000000E+00</div><div style="" class=""> SIGMA 1.0000000000000001E-01</div><div style="" class=""> &END LENNARD-JONES</div><div style="" class=""> &LENNARD-JONES</div><div style="" class=""> ATOMS HW MW</div><div style="" class=""> EPSILON 0.0000000000000000E+00</div><div style="" class=""> SIGMA 1.0000000000000001E-01</div><div style="" class=""> &END LENNARD-JONES</div><div style="" class=""> &LENNARD-JONES</div><div style="" class=""> ATOMS MW MW</div><div style="" class=""> EPSILON 0.0000000000000000E+00</div><div style="" class=""> SIGMA 1.0000000000000001E-01</div><div style="" class=""> &END LENNARD-JONES</div><div style="" class=""> &END NONBONDED</div><div style="" class=""> &CHARGE</div><div style="" class=""> ATOM OW</div><div style="" class=""> CHARGE 0.0000000000000000E+00</div><div style="" class=""> &END CHARGE</div><div style="" class=""> &CHARGE</div><div style="" class=""> ATOM HW</div><div style="" class=""> CHARGE 5.5640000000000001E-01</div><div style="" class=""> &END CHARGE</div><div style="" class=""> &CHARGE</div><div style="" class=""> ATOM MW</div><div style="" class=""> CHARGE -1.1128000000000000E+00</div><div style="" class=""> &END CHARGE</div><div style="" class=""> &BOND</div><div style="" class=""> ATOMS OW HW</div><div style="" class=""> KIND G87</div><div style="" class=""> K 5.3550462337743521E-01</div><div style="" class=""> R0 1.8088458543981376E+00</div><div style="" class=""> &END BOND</div><div style="" class=""> &BOND</div><div style="" class=""> ATOMS OW MW</div><div style="" class=""> KIND G87</div><div style="" class=""> K 0.0000000000000000E+00</div><div style="" class=""> R0 3.3070207325498757E-01</div><div style="" class=""> &END BOND</div><div style="" class=""> &BOND</div><div style="" class=""> ATOMS HW HW</div><div style="" class=""> KIND G87</div><div style="" class=""> K 0.0000000000000000E+00</div><div style="" class=""> R0 3.3070207325498757E-01</div><div style="" class=""> &END BOND</div><div style="" class=""> &BOND</div><div style="" class=""> ATOMS HW MW</div><div style="" class=""> KIND G87</div><div style="" class=""> K 0.0000000000000000E+00</div><div style="" class=""> R0 3.3070207325498757E-01</div><div style="" class=""> &END BOND</div><div style="" class=""> &BEND</div><div style="" class=""> ATOMS HW OW HW</div><div style="" class=""> KIND G87</div><div style="" class=""> K 0.0000000000000000E+00</div><div style="" class=""> THETA0 1.9111355309337910E+00</div><div style="" class=""> &END BEND</div><div style="" class=""> &BEND</div><div style="" class=""> ATOMS HW OW MW</div><div style="" class=""> KIND G87</div><div style="" class=""> K 0.0000000000000000E+00</div><div style="" class=""> THETA0 9.5556776546689548E-01</div><div style="" class=""> &END BEND</div><div style="" class=""> &BEND</div><div style="" class=""> ATOMS MW HW OW</div><div style="" class=""> KIND G87</div><div style="" class=""> K 0.0000000000000000E+00</div><div style="" class=""> THETA0 1.9111355309337910E+00</div><div style="" class=""> &END BEND</div><div style="" class=""> &BEND</div><div style="" class=""> ATOMS MW HW HW</div><div style="" class=""> KIND G87</div><div style="" class=""> K 0.0000000000000000E+00</div><div style="" class=""> THETA0 1.9111355309337910E+00</div><div style="" class=""> &END BEND</div><div style="" class=""> &BEND</div><div style="" class=""> ATOMS OW HW HW</div><div style="" class=""> KIND G87</div><div style="" class=""> K 0.0000000000000000E+00</div><div style="" class=""> THETA0 1.9111355309337910E+00</div><div style="" class=""> &END BEND</div><div style="" class=""> &BEND</div><div style="" class=""> ATOMS OW MW HW</div><div style="" class=""> KIND G87</div><div style="" class=""> K 0.0000000000000000E+00</div><div style="" class=""> THETA0 1.9111355309337910E+00</div><div style="" class=""> &END BEND</div><div style="" class=""> &BEND</div><div style="" class=""> ATOMS HW MW HW</div><div style="" class=""> KIND G87</div><div style="" class=""> K 0.0000000000000000E+00</div><div style="" class=""> THETA0 1.9111355309337910E+00</div><div style="" class=""> &END BEND</div><div style="" class=""> &END FORCEFIELD</div><div style="" class=""><br class=""></div><div style="" class="">My input file is attached. Many thanks for your help.</div><div style="" class=""><br class=""></div><div style="" class="">Best Regards.</div><div style="" class="">Ivan Jackson</div></span></font></div></div><div class=""><br class="webkit-block-placeholder"></div> -- <br class=""> You received this message because you are subscribed to the Google Groups "cp2k" group.<br class=""> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class=""> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/aced09f1-216c-4430-ac1a-7aef56c06b3b%40googlegroups.com?utm_medium=email&utm_source=footer" class="">https://groups.google.com/d/msgid/cp2k/aced09f1-216c-4430-ac1a-7aef56c06b3b%40googlegroups.com</a>.<br class=""> <span id="cid:1a11bef5-8372-421c-9b64-e7e8e37a3b85"><test4.inp></span></div></blockquote></div><br class=""></div><br class=""><br class=""><div class=""> <div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">==============================</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Thomas D. 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