[gmx-users] Dihedral parameters in Gromos53A6OXY+D

Anjana Jayasinghe anjusilva90 at yahoo.com
Sat Feb 10 11:18:30 CET 2018

Dear All,
I am trying to change the parameters for a PEG molecule using OXY+D ( https://pubs.acs.org/doi/abs/10.1021/ct300245h) parameters. When I tried to change the dihedral angles of C-C-O-C and O-C-C-O,  there are three new defined dihedral angles for each mentioned types. But in original 53A6, there is only one dihedral type available for those categories. I'm bit confused with OXY+D dihedral parameters for C-C-O-C and O-C-C-O.
Appreciate, if anyone can help me.
Thank you.

More information about the gromacs.org_gmx-users mailing list