The Parameters and their Function

In the following table the values of parameters that are dependent on the simulated system are given as variable. Some parameter values may be derived from others, and a simple formula is given. An example of a working parameters file can be found in the source subdirectory.

		 parameter 		 value 		 function 

  		 

boltz 		 0.831451115 		 boltzmann constant in internal units 

kmaxa 		 variable 		 max reciprocal space vector index(a direction)

kmaxb 		 variable 		 max reciprocal space vector index(b direction)

kmaxc 		 variable 		 max reciprocal space vector index(c direction)

kmaxd 		 variable 		 SPME FFT array dimension (a direction)

kmaxe 		 variable 		 SPME FFT array dimension (b direction)

kmaxf 		 variable 		 SPME FFT array dimension (c direction)

minnode 		 variable$~\ge~1$ min number of nodes for codeexecution 

msatms 		 mxatms/minnode+1 		 max number of atoms in working arrays 

msbad  		  max(mxbond,mxangl, 		 max size of working arrays for bond, angle, 

mxdihd,mxteth,mxinv, 		dihedral,tether,inversion and shell 

mxshl) 		 routines 

msgrp 		 mxgrp/minnode+1 		 max number of rigidgroups per node

mspmf 		 variable 		 max number ofpotential of mean force


constraints per node

msteth 		 variable 		 max number of tethered atoms per node

mx2tbp 		 variable $\le$ mxvdw 		 array dimensionof 3-body potential parameters

mx3fbp 		 variable 		 array dimensionof 4-body potential parameters

mxangl 		variable 		 max number of bond angles on anode 

mxatms 		variable 		 max number of atoms in system 

mxbond 		variable 		 max number of chemical bonds on a node 

mxbuff 		 max(6*mxatms, 		 max dimension of atomic transfer buffer 


8*(mxcons+1), 		 


8*(mxgrp+1), 		 

mxnstk*mxstak, 		 

mxebuf, mxgrid) 		 

mxcell 		 variable 		 max number of link cells in system 

mxcons 		 variable 		 max number of constraint bonds on a node 

mxdihd 		 variable 		 max number of torsionangles on a node 

mxegrd 		 variable 		 max number of grid points in HKE interpolation arrays

mxewld 		 msatms or mxatms 		 max of array elements in EWALD1(A) work arrays

mxexcl 		 variable 		 max number of excluded interactions per atom

mxfbd 		 variable 		 max number of defined 4-body force potentials 

mxfld 		 10 		 max number of external field parameters 

mxftab 		 variable 		 dimension of ffttable array (2*(kmaxd+kmaxe+kmaxf))

mxgatm 		 variable$~\le~$mxatms 		 max number ofsites in rigid units 

mxgrid 		 variable 		 max number of grid points in potential arrays 

mxgrp 		 variable 		 max number of rigidbody units in system 

mxhke 		 variable 		 dimension of HK-Ewald work arrays

mxhko 		 variable 		 max order of HK-Ewald convergence function

mxinv 		 variable 		 max number of inversion potentials per node

mxlist 		 variable 		 max number of atoms in verlet list 

mxlshp 		 2*mxcons 		 max dimension of shape routine transfer array 

mxmols 		 variable 		 max number of molecules 

mxneut 		 variable 		 max number of neutral groups + 1

mxngp 		 variable $\ge$ 3 		max number of sites in a rigid unit

mxnstk 		 mxsvdw+45 		 max number of stacked variables

mxpang 		 4 		 max number of angle potentialparameters

mxpbnd 		 4 		 max number of bond potential parameters

mxpdih 		 5 		 max number of dihedral potential parameters

mxpfbp 		 3 		 max number of 4-body potential parameters

mxpinv 		 2 		 max number of inversion potential parameters

mxpmf 		 variable $\le$ mxatms 		 number of atomsin potential of mean 


force constraints

mxproc 		 variable 		 max number of nodes (used in parallel 


constraint algorithm) 

mxptbp 		 mxpang+1 		 max number of 3-body potential parameters

mxpvdw 		 5 		 max number of van der Waalspotentialparameters

mxquat 		 variable 		 max iterations in quaternion integration

mxrdf  		 variable 		 number of tabulation points for radial distribution 


functions 

mxshak 		 variable 		 max number of iterations in shakealgorithm 

mxshl 		 vaiable 		 max number of core-shell units 

mxsite 		 variable 		 max number of molecular sites 

mxspme 		 variable 		 max number of charged atoms in SPME 

mxspl 		 variable 		 max order of B-spline function in SPME 

mxspmf 		 variable 		 max number sites to define pmf units 

mxstak 		 variable 		 dimension of stack arrays for rolling averages 

mxsvdw  		 variable 		 max number of different types of sites for pair 


potentials 

mxtang 		 variable 		 max number of different bondangle potentials 

mxtbnd 		 variable 		 max number of chemical bond potentials 

mxtbp 		 mxvdw*mxsvdw 		 max number of 3-body potentials

mxtcon 		 variable 		 max number of specified bondlength constraints 

mxtdih 		 variable 		 max number of different dihedral potentials 

mxteth 		 variable 		 max number of tethered atom potentials

mxtinv 		 variable 		 max number of inversion potentials

mxtmls 		 variable 		 max number of molecule types 

mxtshl 		 variable 		 max number of core-shell unittypes 

mxungp 		 variable 		 max number unique rigid body units

mxvdw 		 ((mxsvdw+1)* 		 max number of different pair potentials 


mxsvdw)/2 		 ($\times 2$ if Sutton-Chen  potentials used)

mxxdf  		  max(mxlist,msatms, 		 max number of atoms inxdf,ydf and zdf arrays

mxcons,mxn1*mxn1* 		 (mxn1 is number of sites inlargest 

(mxneut+1)/2) 		 neutral group) 

nconf 		 8 		 configuration file input channel

ndump 		 variable 		 data dumping interval in event of system crash 

nfield 		 7 		 force field input channel 

nhist 		 21 		 trajectory history file channel 

nrdfdt 		 24 		 output channel for RDF data

nread 		 5 		 main input channel 

nrest 		 22 		 output channel accumulators restart dump file 

nrite 		 6 		 main output channel 

nstats 		 20 		 statistical data file output channel 

ntable 		 23 		 tabulated potentials file input channel 

nzdfdt 		 25 		 output channel for Z-density data file 

pi 		 3.141592653589793 		 $\pi$ 

prsunt 		 1.63842151d-1 		 pressure conversion factor 

r4pie0 		 138935.4835 		 electrostatic conversion factor i.e. 

(unit(charge)**2/(4 pi eps0 unit(length))/ 


unit(energy) 

sqrpi 		 1.7724538509055159 		 square root of $\pi$