[CP2K-user] how to give the input for tip4p water model in cp2k

Akshay Malik akshayma... at gmail.com
Wed Mar 27 17:27:15 UTC 2019

I have done pre equilibration by using classical MD by using tip4p water 
I've noticed that the input file requires the virtual site has its 
coordinates defined in the xyz/pdb file. However, most of the coordinate 
files I have for liquid water and the solid polymorphs of water contain 
coordinates for three sites (ie the two Hydrogens and the one Oxygen) only. 
Is it possible to generate the virtual site 'on the fly' in cp2k, or is 
there an easy way of generating four-site water structures?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190327/accfb59f/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Screenshot from 2019-03-27 21-37-02.png
Type: image/png
Size: 139732 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190327/accfb59f/attachment.png>

More information about the CP2K-user mailing list