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exercises:2014_uzh_molsim:h2o_ff

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exercises:2014_uzh_molsim:h2o_ff [2014/06/30 09:32]
talirz
exercises:2014_uzh_molsim:h2o_ff [2014/06/30 09:38] (current)
talirz
Line 145: Line 145:
  
 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. 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**  <​note>​**TASK 6** 
  
exercises/2014_uzh_molsim/h2o_ff.txt ยท Last modified: 2014/06/30 09:38 by talirz