[CP2K-user] G3X3 and VIRTUAL_SITES

Pierre-André Cazade pierre.a... at gmail.com
Wed Jun 17 10:41:17 UTC 2020


Dear CP2K users,

I am trying to use G3X3 constraints on my water molecules during a CELL_OPT 
motion. Needless to say, that it does not work. The "manual" is not very 
clear about the indexes that need to be provided. Should I use the index of 
the atoms in the coordinate file, for example 15761 15762 15763, or the 
indexes within the water molecule itself: 1 2 3. Does such constraint apply 
to all my water molecules provided they have the same molname "SWM4" or do 
I need an entry for each water molecule?

What about VIRTUAL_SITES?

Finally, the "CONTRAINT_INFO ON" section does not print a single 
information in the output to help me out.

I attached my input file for clarity.

Regards,
Pierre


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200617/1d869442/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: lyso4.inp
Type: chemical/x-gamess-input
Size: 395593 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200617/1d869442/attachment-0001.inp>


More information about the CP2K-user mailing list