* charmm file for hbond analyzing of neutral Lys73-md-run
* hydrated enzyme
*

bomlevel -2


READ RTF CARD NAME "~/PARAFILES/top_all22_prot.inp"
READ RTF CARD APPE NAME "~/PARAFILES/PD_1BTL_PAR/patchresd.rtf"
READ PARA CARD NAME "~/PARAFILES/par_all22_prot.inp"
READ PARA CARD APPE NAME "~/PARAFILES/PD_1BTL_PAR/nlys.prm"

OPEN READ UNIT 65 CARD NAME "../CONSTRUCT/rel_n_aq_cut.psf"
READ PSF UNIT 65 CARD
CLOSE UNIT 65

PATCH TP3D CRWT 326 SETUP
PATCH TP3D CRWT 307 SETUP

OPEN READ UNIT 66 CARD NAME "../CONSTRUCT/rel_n_aq_cut.crd"
READ COOR UNIT 66 CARD 
CLOSE UNIT 66

OPEN READ UNIT 22 FILE NAME "../DYNAMIC1/dynamic_n_aq_equil.dcd"

OPEN WRITE UNIT 25 CARD NAME bridges_p.hbn
OPEN WRITE UNIT 26 CARD NAME contacts_p.hbn
OPEN WRITE UNIT 27 CARD NAME hbonds_p.hbn

UPDATE 

!Beispiel Bridges mit Contact
COOR CONTact BRIDGE TIP3 VERBOSE SELE ATOM TEM1 70 * END -
                            SELE ATOM TEM1 166 * END  -
               FIRSTU 22 BEGIN 100 SKIP 100 IUNIT 25 -

!Beispiel Hbonds ohne Acceptor/Donor Def aus PSF-File
COOR CONTact VERBOSE SELE ATOM TEM1 70 * END -
                            SELE ATOM CRWT 307 * END  -
               FIRSTU 22 BEGIN 100 SKIP 100 IUNIT 26 -
 
!Beispiel Hbonds mit Acceptor/Donor Def aus PSF-File
COOR HBONd VERBOSE SELE ATOM TEM1 70 * END -
                            SELE ATOM CRWT 307 * END  -
               FIRSTU 22 BEGIN 100 SKIP 100 IUNIT 27 -



STOP