A similar script to the one above for C=C in DOPC, but modified for POPC. For some reason, the POPC vinyl H atoms break the standard naming conventions for the oleate chain. Also, an exception was added to allow for the longer beta chain.
The first and last parts of script have been omitted; see the DOPC example above for the missing bits.
correl maxtim @MXT maxa @MXA maxs @MXS
enter sr zero
if ub eq 0 enter ss dupl sr
enter sx dupl sr
if ug eq 0 enter sy dupl sr
set k 1
label elp
if ub eq 0 then
enter w@K vect z D @K H@{C}R D @K C2@C
enter a@K vect r D @K H@{C}R D @K C2@C
enter x@K vect z D @K H@{C}S D @K C2@C
enter b@K vect r D @K H@{C}S D @K C2@C
else
enter w@K vect z D @K H@{C}1 D @K C2@C
enter a@K vect r D @K H@{C}1 D @K C2@C
endif
if c gt 15 goto eskip
if ug eq 0 then
enter y@K vect z D @K H@{C}X D @K C3@C
enter c@K vect r D @K H@{C}X D @K C3@C
enter z@K vect z D @K H@{C}Y D @K C3@C
enter d@K vect r D @K H@{C}Y D @K C3@C
else
enter y@K vect z D @K H@{C}1 D @K C3@C
enter c@K vect r D @K H@{C}1 D @K C3@C
endif
label eskip
incr k by 1
if k le @NL goto elp
! OPEN FILES, FILL SERIES VIA TRAJ
set k = @FF
set u = 101
label opnlp
open read unit @U file name @S/dyn@K.trj
incr u by 1
incr k by 1
if k le @LF goto opnlp
traj firstu 101 nunit @N
! LOOP OVER LIPIDS; NORM, CALC SCD, ACCUM
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 sr add w@K
if ub eq 0 then
mantim x@K ratio b@K
mantim x@K squa
mantim x@K mult 1.5
mantim x@K shift -0.5
mantim ss add x@K
endif
if c gt 15 goto mskip
mantim y@K ratio c@K
mantim y@K squa
mantim y@K mult 1.5
mantim y@K shift -0.5
mantim sx add y@K
if ug eq 0 then
mantim z@K ratio d@K
mantim z@K squa
mantim z@K mult 1.5
mantim z@K shift -0.5
mantim sy add z@K
endif
label mskip
incr k by 1
if k le @NL goto clp
! use final mantime to set AVER, FLUC for output
open write unit 1 card name chn@{C}scd@FFI-@LFI.txt
echu 1
mantim sr divi @NL
echo sr@C ?AVER ?FLUC
if ub eq 0 then
mantim ss divi @NL
echo ss@C ?AVER ?FLUC
endif
if c gt 15 goto oskip
mantim sx divi @NL
echo sx@C ?AVER ?FLUC
if ug eq 0 then
mantim sy divi @NL
echo sy@C ?AVER ?FLUC
endif
label oskip
close unit 1
