Some parameters

From: AHMET BAKAN (ABAKAN_at_KU.EDU.TR)
Date: Tue Dec 09 2003 - 06:06:50 CST

Hi All,
I don't understand why below two parameter have the same delta value. What does that value mean? If one is 180 degrees shouldn't the other be 0 degree??

DIHEDRALS
!
!V(dihedral) = Kchi(1 + cos(n(chi) - delta)
!
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!
!atom types Kchi n delta
O C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP
! Gives appropriate NMA cis/trans barrier. (LK)
O C NH1 H 2.5000 2 180.00 ! ALLOW PEP
! Gives appropriate NMA cis/trans barrier. (LK)
   |
HN-N
   | HB1
   | /
HA-CA--CB-HB2
   | \
   | HB3
 O=C
   |

Thanks,
Ahmet

==============ABC==============
Ahmet BAKAN
Chemistry, Junior
Koc University
abakan_at_ku.edu.tr
ICQ #86167698
http://home.ku.edu.tr/~abakan

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