Searched refs:equilibration (Results 51 – 75 of 384) sorted by relevance
12345678910>>...16
1 ! ..... The form of equilibration (GESVX): EQUED = R .....
1 ! ..... The form of equilibration (GESVX): EQUED = B .....
1 total equilibration
12 equilibration 10000
31 * Nevery = perform charge equilibration every this many steps34 * maxiter = maximum iterations to perform charge equilibration60 Perform the charge equilibration (QEq) method as described in69 performs charge equilibration periodically (e.g. every timestep), such75 Because the charge equilibration calculation is effectively independent93 perform charge equilibration with the :doc:`COMB potential95 used to perform charge equilibration with the :doc:`ReaxFF force
43 Perform the charge equilibration (QEq) method as described in49 <fix_qeq_comb>` command should be used to perform charge equilibration51 about the charge equilibration performed by fix qeq/reaxff, see the
7 The initial pdb is at (or near) the known global minima. No equilibration performed
34 # equilibration
117 ndmc_blocks=1000,equilibration=None,group_num=None, argument160 if isinstance(equilibration,(dict,obj)):162 eq.transfer_from(equilibration)164 eq = equilibration166 self.equilibration = eq
3 be used w/out including the proper equilibration procedures, or data