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
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:37:13 CST