* 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
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.hbn
OPEN WRITE UNIT 26 CARD NAME contacts.hbn
OPEN WRITE UNIT 27 CARD NAME hbonds.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