[CP2K-user] How do you calculate solvation energy from an ab initio molecular dynamics simulation?

[Dev Rana]

Hello,

I have a pretty noob question. In an implicit model, you can use the gas 
phase energy of a molecule and then a solvation model + molecule. You then 
subtract the two to obtain solvation energy. However for an AIMD run, how 
do you get it?

Best Regards,
Devyesh Rana
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201105/bafcf213/attachment.htm>