View Edit Basic HASL H-Val Parameters Dialog Box

Edit Basic HASL H-Val Parameters Dialog Box

Notes:
The Basic H-Val Parameter set allows one parameter of the set {+1 0 -1} for each atom type. These are designated with the radio buttons such that the left button is +1, the middle button is zero, and the right button is -1. The atom type set used by HASL is an extension of the Tripos Force Field set and is described below.

Test
The test button on the upper right of the dialog makes it clear which Basic H-Val parameter is set with each of the radio buttons. The settings in this "test" button set have no impact on the HASL calculation, this is for information purposes only.

Hydrogen Atom Types

H	hydrogen on aliphatic carbon
H.ar	hydrogen on aromatic carbon
H.n	hydrogen on nitrogen
H.o	hydrogen on oxygen
H.p	hydrogen on phosphorus
H.s	hydrogen on sulfur

Carbon Atom Types

C.3	sp³ carbon
C.3:1	sp³ carbon with one implicit hydrogen
C.3:2	sp³ carbon with two implicit hydrogens
C.3:3	sp³ carbon with three implicit hydrogens
C.2	sp² carbon
C.2:1	sp² carbon with one implicit hydrogen
C.2:2	sp² carbon with two implicit hydrogens
C.ar	aromatic carbon
C.ar:1	aromatic carbon with one implicit hydrogen
C.co	carbonyl carbon
C.co:1	carbonyl carbon with one implicit hydrogen
C.1	sp carbon
C.1:1	sp carbon with one implicit hydrogen
C.cat	cationic carbon

Nitrogen Atom Types

N.3	sp³ nitrogen
N.3:1	sp³ nitrogen with one implicit hydrogen
N.3:2	sp³ nitrogen with two implicit hydrogens
N.2	sp² nitrogen
N.2:1	sp² nitrogen with one implicit hydrogen
N.1	sp nitrogen
N.ar	aromatic nitrogen
N.ar:1	aromatic nitrogen with one implicit hydrogen
N.am	amide nitrogen
N.am:1	amide nitrogen with one implicit hydrogen
N.pl3	trigonal planar nitrogen
N.pl3:2	trigonal planar nitrogen with two implicit hydrogens
N.4	quaternary sp³ nitrogen
N.4:1	quaternary sp³ nitrogen with one implicit hydrogen
N.4:2	quaternary sp³ nitrogen with two implicit hydrogens
N.4:3	quaternary sp³ nitrogen with three implicit hydrogens
N.his	histidine nitrogen
N.his:1	histidine nitrogen with one implicit hydrogen

Oxygen Atom Types

O.3	sp³ oxygen
O.3:1	sp³ oxygen with one implicit hydrogen
O.3:2	sp³ oxygen with two implicit hydrogens (water)
O.2	sp² oxygen
O.co2	oxygen in carboxylate
O.ar	aromatic oxygen
O.m	anionic oxygen

Sulfur and Phosphorus Atom Types

S.3	sp³ sulfur
S.3:1	sp³ sulfur with one implicit hydrogen
S.2	sp² sulfur
S.o	sulfur in >S=O
S.o2	sulfur in O=S=O
S.ar	aromatic sulfur
S.s	sulfur in dithio (-S-S-)
S.s:1	sulfur in dithio with one implicit hydrogen (-S-SH)
P.3	sp³ phosphorus
P.3:1	sp³ phosphorus with one implicit hydrogen

Miscellaneous Atom Types

F	fluorine
F.cf3	fluorine in CF₃
Cl	chlorine
Br	bromine
I	iodine
Si	sp³ silicon
Si:1	sp³ silicon with one implicit hydrogen
Si:2	sp³ silicon with two implicit hydrogens
Si:3	sp³ silicon with three implicit hydrogens
Du	dummy

Reset to Program Default

push button

Selecting this option resets the parameters in the dialog to the ones initially supplied with HASL.

Reset to Personal Default

push button

Selecting this option resets the parameters in the dialog to the ones maintained in the user's personal HASL options directory ($HOME/.hasl).

Set Current as Personal Default

push button

Selecting this option saves the parameters currently displayed in the dialog to the file maintained in the user's personal HASL options directory ($HOME/.hasl).