[gmx-users] Dihedral parameters in Gromos53A6OXY+D
anjusilva90 at yahoo.com
Sat Feb 10 11:18:30 CET 2018
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.
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