hbonds charmm

From: Santiago Cuesta <405137 "-at-" docto.unizar.es>
Organization: Ciencias
Subject: hbonds charmm
Date: Wed, 15 May 2002 13:23:53 +0200

Hi everbody !!
 I'm trying to calculate hbonds time correlation series from  MD trayectories
 with the academic version of charmm.
 After reading correctly trayectories, I've used:
  correl maxseries 12 maxtimesteps 50000 maxatom 80 -
   eps 1.0  cutnb  "-at-" 4 ctofnb  "-at-" 6 ctonnb  "-at-" 5 vswi -
   ewald pmewald kappa  "-at-" kap fftx 32 ffty 32 fftz 32 order  "-at-" ord -
    "-at-" 7  "-at-" 8  "-at-" 9 -
   inbf 1 ihbf 1 imgf 1
  enter phi1 dihe prot 24 C prot 25 N  prot 25 CA  prot 25 C geometry
  enter psi1 dihe prot 25 N prot 25 CA  prot 25 C  prot 26 N geometry
  enter phi2 dihe prot 28 C  prot 29 N  prot 29 CA  prot 29 C geometry
  enter psi2 dihe prot 29 N  prot 29 CA  prot 29 C  prot 30 N geometry
  enter phi1 time
  enter psi1 time
  enter phi2 time
  enter psi2 time
 ! (HBONDS)
  enter hbn1 hbond  prot 31 N  prot 16 OE2  DIST
 ! or ( enter hbn1 hbond prot 31 N prot 31 HN prot 16 OE2  DIST
  enter hbn1 time
 BUT I obtain this error:
 <HCODES>: No hydrogen bond parameters for     1 ( NH1  OH1 )
 I'll be very grateful if someone could help me.
 Thanks in advance:
 Santiago Cuesta
 -------------------------------------
 Santiago Cuesta
 Predoctoral student
 Dep. Física de la Materia Condensada.
 Universidad de Zaragoza. (Spain)