An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression.
Documentation for this action is identical to that for CUSTOM
This alias is kept in order to maintain compatibility with previous PLUMED versions. However, notice that as of PLUMED 2.5 the libmatheval library is not linked anymore, and the MATHEVAL function is implemented using the Lepton library.
Click on the labels of the actions for more information on what each action computes
d: DISTANCEATOMSthe pair of atom that we are calculating the distance between. =10,15 The DISTANCE action with label d calculates a single scalar valuem: MATHEVALARGcompulsory keyword
the values input to this function =dFUNCcompulsory keyword
the function you wish to evaluate =0.5*step(0.5-x)+x*step(x-0.5) PERIODICcompulsory keyword
if the output of your function is periodic then you should specify the periodicity
of the function. =NO The MATHEVAL action with label m calculates a single scalar value# check the function you are applying:PRINTARGcompulsory keyword
the labels of the values that you would like to print to the file =d,mFILEthe name of the file on which to output these quantities =checkme The PRINT action with label RESTRAINTARGthe values the harmonic restraint acts upon. =dATcompulsory keyword
the position of the restraint =0.5 KAPPAcompulsory keyword ( default=0.0 )
specifies that the restraint is harmonic and what the values of the force constants
on each of the variables are =10.0 The RESTRAINT action with label
d: DISTANCEATOMSthe pair of atom that we are calculating the distance between. =10,15 The DISTANCE action with label d calculates a single scalar value# check the function you are applying:PRINTARGcompulsory keyword
the labels of the values that you would like to print to the file =d,m FILEthe name of the file on which to output these quantities =checkme The PRINT action with label
if the output of your function is periodic then you should specify the periodicity of the function. If the output is not periodic you must state this using PERIODIC=NO
FUNC
the function you wish to evaluate
ARG
the values input to this function
Options
VAR
the names to give each of the arguments in the function. If you have up to three arguments in your function you can use x, y and z to refer to them. Otherwise you must use this flag to give your variables names.