[gmx-users] sugars in Gromacs..

[T. Zaraiskaya]

hello all,

i wonder if anyone simulated sugars with Gromacs force field?
In ffgmxbon.itp there are two x-CS1-CS1-x dihedrals with
multiplicity 2, but different force constants?
Is there a reason for that?

[dihedraltypes] ;  j k func phio cp mult

  CS1   CS1     1    0.0    5.858  3
  CS1   CS1     1    0.0    0.418  2
  CS1   CS1     1    0.0    2.092  2
......
  CS2   CS1     1    0.0    5.858  3
  CS2   CS1     1    0.0    0.418  2
  CS2   CS1     1    0.0    2.092  2


i also wonder if you can give me some references
about  parameterization details.


thanks  in advance.


-- 
====================================
Tanya Zaraiskaya
Physics Department
University of Guelph
Guelph, ON, N1G 2W1
CANADA
email:tz at helios.physics.uoguelph.ca
phone:(519)824-4120 x8346.