Subject: hbonds charmm

From: Santiago Cuesta <[email-masked]>
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 @4 ctofnb @6 ctonnb @5 vswi -
  ewald pmewald kappa @kap fftx 32 ffty 32 fftz 32 order @ord -
  @7 @8 @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)