Technical Documentation
SCRIPTING THE YAMMP MODULE: editconstraints()

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
editconstraints()
Modify distance constraints
#0
Keyword
Argument
Type or Values
Interpretation
Initial Value
method
#2
"none", "shake", "rattle"
constraint method
"none"
constants
#2
"equilibrium", "current"
to equilibrium or current values
"equilibrium"
bonds
#2
Unsigned
number of bonds to use as constraints
0
iterations
#2
Unsigned
number of iterations
500
report
#2
Unsigned
report (printing) interval
1000
tolerance
#2
Float
tolerance
0.00001

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

Technical
Introduction
Directory
Vectors
Energy
Model
Assembly
Methods
FPF
FFF
AVF
TaroScript
YammpScript
Python
Utilities

Home
Information
News
User
Technical
Programmer
iYup
Download
Showcase
ETC