FILTER

Keyword category:

FILTER

FILTER — Determine equivalency of configurations during the clustering sort.

Usage

FILTER=n.n

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.

Abbreviation:

none

Requires:

ANNEAL, GANNEAL, TSANNEAL, or MANNEAL.

Required by:

none

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


FILL		FOCK
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