The Modify functions described in this page can be called only after the setup() function. Modify functions can be mixed with calls to the Run functions. Specifying a keyword value will store that value in association with the keyword and for the associated Run function. For example, editdynamics() modifies settings for the dynamics() function; the settings are changed but have no effect until dynamics() is called. The settings remain unchanged until changed again by a call to the Modify function. Function Summary Return Values editnonbonds() Modify the Nonbond functions #0 Keyword Argument Type or Values Interpretation Initial Value dielelectric #2 Float dielectric constant 1 power #2 1, 2 exponent: 1 = constant-, 2 = distance-dependent dielectric 1 scale #2 Float scaling factor (ele+) 0.5 vlatscale #2 Float VLAT global scaling factor 1 cut_off #2 Float cutoff distance for electrostatics and VdW [Å] #3 trim_on #2 Float trimming starts for electrostatics and VdW [Å] #3 trim_off #2 Float trimming stops for electrostatics and VdW [Å] #3 trim_type #2 "none", "shift", "switch" trimming function for electrostatics and VdW #3 ele_cut_off #2 Float cutoff distance for electrostatics [Å] 13 ele_trim_on #2 Float trimming starts for electrostatics [Å] 11 ele_trim_off #2 Float trimming stops for electrostatics [Å] 12 ele_trim_type #2 "none", "shift", "switch" trimming function for electrostatics "none" vdw_cut_off #2 Float cutoff distance for VdW [Å] 13 vdw_trim_on #2 Float trimming starts for VdW [Å] 11 vdw_trim_off #2 Float trimming stops for VdW [Å] 12 vdw_trim_type #2 "none", "shift", "switch" trimming function for VdW "none" Notes: #0 : none or no value #1 : this argument must always be specified #2 : this argument is optional #3 : not applicable Introduction Python Examples setup() setenviron() editdynamics() editminimizers() editlinesearch() editmontecarlo() editnonbonds() editconstraint() editcontra() Run