[gmx-users] methyl proper dihedral multiplicity in gmx2

[Mateusz Nowak]

Hi all.

I'm wondering why C2-C3 proper dihedral multiplicity is defined as "6"
instead of "3". See ffgmx2bon.itp (line 626)?:

   C2   C3    1   180.000       0.418      6

Is it a mistake? In CHARMM all-atom ff it is 3 (par_all22_prot.inp file):

!atom types             Kchi    n   delta
!
X    CT2  CT3  X        0.1600  3     0.00 ! ALLOW   ALI

Regards

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| Mateusz Nowak Ph.D.                  |
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| Department of Medicinal Chemistry    |
| Institute of Pharmacology            |
| Polish Academy of Sciences           |
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