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--- exercise:mm_uzh:h2o_ff [2014/05/18 16:18] – talirz
+++ exercise:mm_uzh:h2o_ff [2014/06/30 09:38] – talirz
@@ Line 144: / Line 144: @@
 In order to be applicable to a wide range of potentials, the implementation of the parameter search in CP2K does not rely on analytic derivatives of the potentials with respect to the parameters, but uses the trial- and error-like [[doi>10.1093/comjnl/7.2.155|Powell]] search algorithm.
-In ''ff_match.in'', replace the DUMMY values for the equilibrium O-H bond length, H-O-H angle and the point charges by the parameters determined before. Copy the trajectory ''run-1H2O-AIMD.xyz'' and the forces ''run-1H2O-AIMD.force'' to the new directory and replace the dummy filenames in ''ff_match.in''. Run ''ff_match.in'' to fit the stretching and bending force constants via force matching.
+In ''ff_match.in'', replace the dummy values for the preferred O-H bond length, H-O-H angle and the point charges by the parameters determined from the geometry optimization and the RESP fit. Copy the trajectory ''run-1H2O-AIMD.xyz'' and the forces ''run-1H2O-AIMD.force'' to the new directory and replace the dummy filenames in ''ff_match.in''. Run ''ff_match.in'' to fit the stretching and bending force constants via force matching.
+//Note:// Since we are considering an isolated water molecule, the Lennard-Jones interactions are explicitly set to zero in ''ff_match.in''.
 <note>**TASK 6**