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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
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-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 &#8491;).+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).
exercises/2015_cecam_tutorial/urea.txt · Last modified: 2015/08/20 13:57 by tmueller