VMD-L Mailing List

From: Karol Kaszuba (karol.kaszuba_at_moskit.uwm.edu.pl)
Date: Mon Dec 03 2007 - 06:41:24 CST

  Hello,
 
  I am not sure if I uderstand everything correctly so I would like
  to ask for an advice.
  I optimized in Gaussian 03 my ligand.
  I loaded log file by QM plugin.
  I checked the internal coordinates -> picture:
  http://www.uwm.edu.pl/kfib/badania/QM_job_internal_coordinates.png
  For each dihedral I found 4 parameters, for example: dihedral D1:
  
  0.6 0.716 2 180.00
 
  In CHARMM parameter file I found only three values which describe dihedrals:
  DIHEDRALS:
  !
  !V(dihedral) = Kchi(1 + cos(n(chi) - delta))
  !
  !Kchi: kcal/mole
  !n: multiplicity
  !delta: degrees,
  and here is my question: which value is my force constant - Kchi: 0.6 or
  0.716 - probably 0.716 - correct ?
  
  I am using VMD 1.8.6
  
  Thank you in advance,
  
  Regards,
  
  Karol
  
  P.S.
  
  The error which I reported previously "gaussinan_log_file_error_can't use
  empty string as operand of " was not an error - my mistake - I am sorry.