1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
|
[ElectricFieldEffect]
key:number value:first_atom value:second_atom value:epsilon1 value:epsilon2
@exclude_residue_field=true
@exclude_adjacent_residue_field=false
@carbonyl_influences_amide_field=false
@exclude_solvent_field=true
;
; idx first atom expression 2nd atom expression epsilon1 epsilon2
;----------------------------------------------------------------------------------------------------------------------
0 "element(H) AND connectedTo((C))" "element(C)" 0.6 0.0
1 "element(H) AND connectedTo((N))" "element(N) AND connectedTo((-H)(-H)(-H)(-*))" 0.6 0.0
[Charges]
key:residue key:atom value:charge
@unit=ESU
@cut_off=6.0
;
; residue atom charge [ESU]
;--------------------------------
* C 1.6
* N -1.7
* O -2.3
* H 0.7
Ca Ca 9.6
|
