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The heating-bath mode
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The keywords
Subsections
Command line options
Input file keywords
GROUP 1 : Target structure related keywords
MOLEcules
n
:
MODEl <string> :
MOD
N
<string> :
DATA <string> :
CELL
a
b
c
:
GROUp
n
:
SYMM :
GROUP 2 : Time related keywords
SLEEp
n
:
CYCLes
n
:
STEPs
n
:
GROUP 3 : Annealing schedule and move size control
STARting_temp
T
:
FINAl_temp
T
:
DETErmine_bath
n
:
CONStant :
BOLTzmann :
AUTO
f
:
UPDAte
n
:
DELTa_temp
T
:
MAXKappa
f
:
MAXFraction
f
:
GROUP 4 : Reflection selection
RESOlution
low
high
:
SIGMa_cutoff
cut
:
AMPLitude_cutoff
cut
ampl
:
KEEP
f
:
RANDom_select
f
:
FREE
f
:
USEValues
E
limit
:
RESFree
f
:
GROUP 5 : Internal calculus related keywords
TARGet <R-FACTOR,CORR-1,CORR-2> :
SCALE
s
:
MAXGridspacing
d
:
GRAUto :
INTErpolation_scheme <Linear,None,Polynomial> :
SCMOde <Sum,Wilson> :
GLOBal_b
B
overall
:
B_M
N
B
overall
:
BULK <
k
sol
B
sol
> :
GROUP 6 : Miscellaneous keywords
PACKall :
SEED
n
:
INFO
n
:
POSTscript <Monochrome,Colour> :
LATTice :
NOISe
f
:
NMG, January 2005
: 
T : 
: