[CP2K-user] ab initio BO-MD: hydrated complex

[Victor Volkov]

good day
I wish to ask about the observed structural instability upon BO-MD
of a hydrated copper-proline complex.
It starts ok, but later hydrogens start to fly away.
Thank you.
Victor
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210712/d9a2811a/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CPT300.xyz
Type: chemical/x-xyz
Size: 527290 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210712/d9a2811a/attachment.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CPT300.inp
Type: chemical/x-gamess-input
Size: 9723 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210712/d9a2811a/attachment.inp>