* Timeseries template input
*

set inp XXXINP
set dcd XXXDCD

!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Topology, parameters and PSF
!!!!!!!!!!!!!!!!!!!!!!!!!!!
open unit 1 card read name ../lib/top_all27_prot_na.rtf
read RTF card unit 1
close unit 1

open unit 1 card read name ../lib/par_all27_prot_na.prm
read PARA card unit 1
close unit 1

stream ../lib/aco.rtf

!  Read in psf and coordinates

open read formatted unit 20 name ../scr/@inp.psf
read psf card unit 20
open read formatted unit 21 name ../scr/@inp.crd
read coor card unit 21
coor copy comp

OPEN UNIT 14 READ unformatted NAME ../scr/@dcd.cor

if @type eq cationpi goto cationpi



open unit 98 write form name XXXNAME.ts
correl maxseries 1 maxtimesteps 2000000  maxatom 5
enter XXXTS
  trajectory firstunit 14 nunits 1 skip 1 begin 0 stop 20004
  edit ts veccode 1! veccode as maxseries indicates the number of timeseries here two...
  write ts unit 98 card
*# JOBNAME: h-bonds
*
stop



label cationpi

if @resn ne phe goto zapphe
open unit 98 write form name @resn@resi.@lipid.cationpi.ts
correl maxseries 12 maxtimesteps 50000  maxatom 30
enter ts1 bond @chain @resi cz memb @lipid n
enter ts2 bond  @chain @resi cd1 memb @lipid n
enter ts3 bond  @chain @resi cd2 memb @lipid n
enter ts4  bond @chain @resi ce1 memb @lipid n
enter ts5 bond  @chain @resi ce2 memb @lipid n
enter ts6 bond @chain @resi cg memb @lipid n
  trajectory firstunit 14 nunits 1 skip @skip begin 0 stop @stop
  edit ts1 veccode 6! veccode as maxseries indicates the number of timeseries here two...
  write ts1 unit 98 card
*# JOBNAME: h-bonds
*
stop
label zapphe

if @resn ne tyr goto zaptyr
open unit 98 write form name @resn@resi.@lipid.cationpi.ts
correl maxseries 12 maxtimesteps 50000  maxatom 30
enter ts1  bond @chain @resi cg memb @lipid n
enter ts2  bond @chain @resi cd1 memb @lipid n
enter ts3  bond @chain @resi cd2 memb @lipid n
enter ts4  bond @chain @resi ce1 memb @lipid n
enter ts5  bond @chain @resi ce2 memb @lipid n
enter ts6  bond @chain @resi cz memb @lipid n
  trajectory firstunit 14 nunits 1 skip @skip begin 0 stop @stop
  edit ts1 veccode 6! veccode as maxseries indicates the number of timeseries here two...
  write ts1 unit 98 card
*# JOBNAME: h-bonds
*
stop
label zaptyr

if @resn ne trp goto zaptrp
open unit 98 write form name @resn@resi.@lipid.cationpi.ts
correl maxseries 12 maxtimesteps 50000  maxatom 30
enter ts1  bond @chain @resi cg memb @lipid n
enter ts2  bond @chain @resi cd1 memb @lipid n
enter ts3  bond @chain @resi ne1 memb @lipid n
enter ts4  bond @chain @resi cd2 memb @lipid n
enter ts5  bond @chain @resi ce2 memb @lipid n
enter ts6  bond @chain @resi ce3 memb @lipid n
enter ts7  bond @chain @resi cz2 memb @lipid n
enter ts8  bond @chain @resi cz3 memb @lipid n
enter ts9  bond @chain @resi ch2 memb @lipid n
  trajectory firstunit 14 nunits 1 skip @skip begin 0 stop @stop
  edit ts1 veccode 9! veccode as maxseries indicates the number of timeseries here two...
  write ts1 unit 98 card
*# JOBNAME: h-bonds
*
stop
label zaptrp