[gmx-users] OPLS-AA Dihedral Parameters for OS-CT-CT-OH

Joshua D. Moore jdmoore at unity.ncsu.edu
Wed Aug 10 02:08:39 CEST 2005


I am trying to track down the OPLS-AA dihedral parameters for the
OS-CT-CT-OH dihedral (specifically O180-C182-C157-O154).

I have found from the OPLS-AA files for GROMACS

C0 =9.03534
C1 =-9.03534
C2 =0
C3 =0
C4 =0
C5 =0

However, from the notation next to these, it says "hexopyranoses".  I want
to apply this dihedral to an ethylene oxide surfactant.  Are these
parameters appropriate?  Can anyone tell me the source of these
parameters?  From Jorgensen?


Joshua Moore

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