forked from TinkerTools/tinker
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathpistuf.f
30 lines (30 loc) · 1.18 KB
/
pistuf.f
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
26
27
28
29
30
c
c
c ###################################################
c ## COPYRIGHT (C) 1992 by Jay William Ponder ##
c ## All Rights Reserved ##
c ###################################################
c
c #################################################################
c ## ##
c ## module pistuf -- bond order-related pisystem parameters ##
c ## ##
c #################################################################
c
c
c bkpi bond stretch force constants for pi-bond order of 1.0
c blpi ideal bond length values for a pi-bond order of 1.0
c kslope rate of force constant decrease with bond order decrease
c lslope rate of bond length increase with a bond order decrease
c torsp2 2-fold torsional energy barrier for pi-bond order of 1.0
c
c
module pistuf
implicit none
real*8, allocatable :: bkpi(:)
real*8, allocatable :: blpi(:)
real*8, allocatable :: kslope(:)
real*8, allocatable :: lslope(:)
real*8, allocatable :: torsp2(:)
save
end