# Open SourceMolecular Dynamics

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exercises:2015_cecam_tutorial:urea

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 exercises:2015_cecam_tutorial:urea [2015/08/19 14:59]tmueller exercises:2015_cecam_tutorial:urea [2015/08/20 13:57] (current)tmueller replace angstrom html entity with utf-8 character Both sides previous revision Previous revision 2015/08/20 13:57 tmueller replace angstrom html entity with utf-8 character2015/08/19 14:59 tmueller 2015/08/19 14:58 tmueller add original author and link to data file2015/08/19 14:52 tmueller do not escape $2015/08/19 14:50 tmueller properly set chemical formulas, replace plain keywords with links to cp2k manual2015/08/19 14:22 tmueller fix file links and some markup2015/08/19 13:19 tmueller correct headings2015/08/19 13:16 tmueller created 2015/08/20 13:57 tmueller replace angstrom html entity with utf-8 character2015/08/19 14:59 tmueller 2015/08/19 14:58 tmueller add original author and link to data file2015/08/19 14:52 tmueller do not escape$2015/08/19 14:50 tmueller properly set chemical formulas, replace plain keywords with links to cp2k manual2015/08/19 14:22 tmueller fix file links and some markup2015/08/19 13:19 tmueller correct headings2015/08/19 13:16 tmueller created Line 93: Line 93: &END &END ​ - In the ''​[[inp>​FORCE_EVAL/​MM/​FORCEFIELD]]''​ section we specify the same AMBER topology file, specified for the connectivity,​ since it stores the force-field information as well. In FIST (which is the classical module) the non-bonded potential is mapped on splines and in the spline section above, we specify the cutoff for these interactions (in this case 9 Å). + In the ''​[[inp>​FORCE_EVAL/​MM/​FORCEFIELD]]''​ section we specify the same AMBER topology file, specified for the connectivity,​ since it stores the force-field information as well. In FIST (which is the classical module) the non-bonded potential is mapped on splines and in the spline section above, we specify the cutoff for these interactions (in this case 9 Å). The core of the evaluation in a classical run, is the evaluation of the electrostatic. We can adjust these parameters in the ''​[[inp>​FORCE_EVAL/​MM/​POISSON]]''​ section (similarly to the DFT calculations). For classical runs we can employ either standard EWALD summations, Particle-Mesh Ewald (PME) sums or Smooth-Particle-Mesh Ewald ones (SPME). The core of the evaluation in a classical run, is the evaluation of the electrostatic. We can adjust these parameters in the ''​[[inp>​FORCE_EVAL/​MM/​POISSON]]''​ section (similarly to the DFT calculations). For classical runs we can employ either standard EWALD summations, Particle-Mesh Ewald (PME) sums or Smooth-Particle-Mesh Ewald ones (SPME).