Name
FILTER — Determine equivalency of configurations during the clustering sort.
Description
The FILTER keyword defines the threshold on number of neighbors to each atom that is used
to determine the possible equivalency of configurations during the clustering sort. Making
this value smaller will result in generating more conformers for quenching. This parameter
should not generally be adjusted unless other methods have been attempted first.
Default value:
|
1.0
|
when used with ANNEAL
|
|
0.6
|
when used with GANNEAL, TSANNEAL, MANNEAL
|
Examples:
Input File (annealing/anneal2.dat):
am1 rhf singlet charge=1 t=auto anneal truste pen1 ncheck=20 filter=0.8 +
open(4,4) temp=150 tlaw=0.8 std=0.08 print=1 pena=1.5 whole=xyz mark
Thioethyl cation (RHF + CI)
Annealing on VdW complex: PEN1, PENA, FILTER, WHOLE=XYZ, MARK
C 0.000000 0 0.000000 0 0.000000 0 0 0 0
C 1.480007 1 0.000000 0 0.000000 0 1 0 0
H 1.106613 1 119.430789 1 0.000000 0 1 2 0
H 1.108704 1 118.831110 1 -143.498419 1 1 2 3
H 1.106469 1 119.463585 1 -.064156 1 2 1 3
H 1.108722 1 118.794379 1 .011934 1 2 1 4
S 1.878731 1 66.820089 1 106.184701 1 1 2 5
H 1.325862 1 99.246102 1 93.991509 1 7 1 2
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
