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 editminimizers() Modify the Energy Minimization methods #0 Keyword Argument Type or Values Interpretation Initial Value criterion #2 Float success criterion factor 1 energy #2 Float stop CG if energy change per step is lower than this [kcal/mol] #4 ceiling #2 Float stop CG if energy change per step is higher than this [kcal/mol] #5 gradient #2 Float stop CG if RMS gradient is lower [kcal/mol/Å] 0.001 max_step #2 Float maximum allowable energy change in steepest [Å2/CEU] 0 method #2 "cgpr", "cgfr", "steepest", "sniffer", "descent" Energy Minimization method "cgpr" report #2 Unsigned report (printing) interval 1 restart #2 Unsigned interval, reset CG direction vector to -gradient #6 reset #2 "yes", "no" also whether to reset CG direction vector if energy rises "yes" archive #2 Unsigned archive interval 0 step_size #2 Float initial step size (steepest or descent) [Å2/CEU] 10-9 step_rate #2 Float step size per unit energy (Sniffer mu) [Å/CEU] 1 step_limit #2 Float maximum step size (Sniffer mu-hat) [Å2/CEU] 2 update_list #2 Unsigned nonbond list update interval 25 up_step #2 Float scale step size for energy drop (steepest and descent) 1.2 down_step #2 Float scale step size for energy rise (steepest and descent) 0.5 direction #2 Float seach direction offset (sniffer epsilon) 2 target #2 Float target scale factor (sniffer c) 0.01 Notes: #0 : none or no value #1 : this argument must always be specified #2 : this argument is optional #3 : not applicable #4 : ten times the machine epsilon #5 : one tenth of the maximum single-precision floating point number #6 : three times the number of atoms Introduction Python Examples setup() setenviron() editdynamics() editminimizers() editlinesearch() editmontecarlo() editnonbonds() editconstraint() editcontra() Run