<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Hi,<div> Thank you very much! Do you have some detailed input? I have seen the manual about this section, but I am still confused with some keywords:</div><div> (1) How do we set ATOM_TYPE? Do I need to set MOLNAME and MOLECULE? It seems that these two keywords are about QM/MM. My system contains a lot of H2O, OH- and Na+, and the coordination section is:</div><div><div>Na 9.215 6.592 1.668</div><div>Na 14.130 14.360 2.607</div></div><div>O 9.966 14.063 13.214</div><div>H 9.488 14.543 12.480</div><div>H 10.743 13.638 12.750</div><div>O 13.501 5.419 14.746</div><div>H 13.691 5.028 13.845</div><div>H 12.615 5.047 15.023</div><div>O 7.910 9.825 6.157</div><div>H 7.948 9.265 5.391</div><div>O 7.189 5.650 9.573</div><div>H 6.475 5.731 8.952</div><div>...</div><div> (2) In my system, the Na has no bonds with H. If I just use such simple input entry, will the Na-H bond be fixed?</div><div> With my best regards,</div><div> Junbo</div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">'Dawid das' via cp2k <<a href="mailto:cp2k@googlegroups.com">cp2k@googlegroups.com</a>> 于2021年11月29日周一 上午2:19写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hi,</div><div><br></div><div>This part of input will simply constrain all bond lengths at their initial value given the bond is between H and any other atom. I think that it is only important that atom name type starts with H. Otherwise it is not recognized as a hydrogen.<br></div></div>
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