Differences

This shows you the differences between two versions of the page.

--- exercises:2015_uzh_molsim:h2o_ff [2015/04/23 12:20] – external edit 127.0.0.1
+++ exercises:2015_uzh_molsim:h2o_ff [2015/05/04 11:20] – yakutovich
@@ Line 11: / Line 11: @@
 We start with //ab initio// calculations that will form the basis for our fitting procedure.
-For our computer experiments, we are going to use the [[http://cp2k.org|CP2K software]]. CP2K is under active development and some exercises require a recent CP2K version.
-<code bash>
-cp2k.sopt -h     # get version and revision number of your cp2k executable
-</code>
-CP2K does not have a graphical user interface, instead we use //input files// to tell CP2K what to do.
-Our input files have the file extension ''.in'' and below you see a commented example of such a file.
-Many parameters are quite technical and not important at the moment, still it is very helpful to get an overview of the basic structure.
 Can you guess what it does?