1c 2c 3c ################################################### 4c ## COPYRIGHT (C) 1992 by Jay William Ponder ## 5c ## All Rights Reserved ## 6c ################################################### 7c 8c ################################################################# 9c ## ## 10c ## module pistuf -- bond order-related pisystem parameters ## 11c ## ## 12c ################################################################# 13c 14c 15c bkpi bond stretch force constants for pi-bond order of 1.0 16c blpi ideal bond length values for a pi-bond order of 1.0 17c kslope rate of force constant decrease with bond order decrease 18c lslope rate of bond length increase with a bond order decrease 19c torsp2 2-fold torsional energy barrier for pi-bond order of 1.0 20c 21c 22 module pistuf 23 implicit none 24 real*8, allocatable :: bkpi(:) 25 real*8, allocatable :: blpi(:) 26 real*8, allocatable :: kslope(:) 27 real*8, allocatable :: lslope(:) 28 real*8, allocatable :: torsp2(:) 29 save 30 end 31