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<br><div><div>On 21 Jan 2008, at 04:35, Jack Shultz wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; ">So I did not displace the water molecules appropriately? </span></blockquote><div>what do you mean with appropriately? If that is the geometry that you want to get as your final state.. that's fine.. but don't expect</div><div>the topology generator to work properly with it..</div><br><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; ">I only tried to seperate them by 2 angstroms along the x-axis...maybe I should move them 1 angstrom along the y-axis as well?</span></blockquote>a typical hydrogen bond (O1-O2) for bulk water is ~ 2.8 angstrom.. (as you said yours is 2.0 Angstgrom)..</div><div><br><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "> Should that help?</span></blockquote>Sorry.. I don't understand why/where you are expecting an help changing the geometry of the final state of the NEB.</div><div>Perhaps, I was not clear in my last message:</div><div><br class="webkit-block-placeholder"></div>You've setup a bond-breaking reaction with a classical FF:<div>1) You didn't provide any parameter file for the classical FF (!) (and this causes the abnormal termination of cp2k)</div><div>2) You cannot do BB* with CP2K, using a classical Hamiltonian.<br><div><br class="webkit-block-placeholder"></div><div>*(Bond-Breaking)</div><div><br class="webkit-block-placeholder"></div><div>cheers,</div><div>Teo</div><div><br class="webkit-block-placeholder"></div></div></body></html>