[CP2K-user] [CP2K:16315] How to fix O-H bond

[Junbo Lu]

Hi,
  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:
  (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:
Na    9.215   6.592   1.668
Na   14.130  14.360   2.607
O     9.966  14.063  13.214
H     9.488  14.543  12.480
H    10.743  13.638  12.750
O    13.501   5.419  14.746
H    13.691   5.028  13.845
H    12.615   5.047  15.023
O     7.910   9.825   6.157
H     7.948   9.265   5.391
O     7.189   5.650   9.573
H     6.475   5.731   8.952
...
  (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?
  With my best regards,
  Junbo

'Dawid das' via cp2k <cp2k at googlegroups.com> 于2021年11月29日周一 上午2:19写道：

> Hi,
>
> 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.
>
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