scd-gly.inp; see comments in scd-eth.inp
* the axial avg order parameter for glycerol C:H vectors; @N files
*
bomblev -2
stream rtfprm.str
stream psfcrd.str
calc mxa 80 * 6 * 5
calc mxs 10 + 80*2 * 5
calc mxt 200 * @N
correl maxtim @MXT maxa @MXA maxs @MXS
enter sa zero
enter sb dupl sa
enter ss dupl sa
enter sx dupl sa
enter sy dupl sa
set k 1
label elp
enter v@K vect z L @K HS L @K C2
enter r@K vect r L @K HS L @K C2
enter w@K vect z L @K HA L @K C1
enter a@K vect r L @K HA L @K C1
enter x@K vect z L @K HB L @K C1
enter b@K vect r L @K HB L @K C1
enter y@K vect z L @K HX L @K C3
enter c@K vect r L @K HX L @K C3
enter z@K vect z L @K HY L @K C3
enter d@K vect r L @K HY L @K C3
incr k by 1
if k le 80 goto elp
set k 1
label klp
calc u @K + 7
open unit @U file read name dyn@K.trj
incr k by 1
if k .le. @N goto klp
traj firstu 8 nunit @N
! LOOP OVER 80 LIPIDS; NORM, CALC SCD, ACCUM
calc r80 1. / 80.
set k 1
label clp
mantim w@K ratio a@K
mantim w@K squa
mantim w@K mult 1.5
mantim w@K shift -0.5
mantim w@K mult @R80
mantim sa add w@K
mantim x@K ratio b@K
mantim x@K squa
mantim x@K mult 1.5
mantim x@K shift -0.5
mantim x@K mult @R80
mantim sb add x@K
mantim y@K ratio c@K
mantim y@K squa
mantim y@K mult 1.5
mantim y@K shift -0.5
mantim y@K mult @R80
mantim sx add y@K
mantim z@K ratio d@K
mantim z@K squa
mantim z@K mult 1.5
mantim z@K shift -0.5
mantim z@K mult @R80
mantim sy add z@K
mantim v@K ratio r@K
mantim v@K squa
mantim v@K mult 1.5
mantim v@K shift -0.5
mantim v@K mult @R80
mantim ss add v@K
incr k by 1
if k le 80 goto clp
edit sa veccod 5 delta 0.001 skip 1000 offset 1.
open write unit 1 card name scd/gly.dat
write sa unit 1 dumb time
* dumb
*
end
