* charmm file for rms/distance analyzing of neutral Lys73-md-run
* 

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/par_hbond.inp"

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


DEFINE SITE SELE  ATOM TEM1  70 * .or. ATOM TEM1  73 * .or. -
                  ATOM TEM1 130 * .or. ATOM TEM1 132 * .or. -
                  ATOM TEM1 166 * .or. ATOM TEM1 170 * .or. -
                  ATOM TEM1 234 * .or. ATOM TEM1 243 * .or. -
                  ATOM CRWT 307 * .or. ATOM CRWT 326 * END

DONOr REMOve SELE .not. SITE END SHOW
ACCeptors REMOve SELE .not. SITE END SHOW

HBONds BEST CUTHB 4.8 CTOFHB 4.0 CTONHB 3.5 -
  CUTHBA 180.0 CTOFHA 10.0 CTONHA 0.0 
!HBTRim  -1.0

PRINT HBONds

STOP