[gmx-users] x2top and default dihedral type

Alex nedomacho at gmail.com
Thu Aug 3 06:03:54 CEST 2017

When generating dihedrals, x2top sets the function to '1'. I recall 
there was a way to change that (to 3 in my case) and it worked in 
modified OPLS-AA. I am working with a different FF now and for the life 
of me cannot recall I changed that in OPLS. I could also be wrong and it 
just sets it to '3' by default in OPLS, since all dihedrals are of type 
3 in that forcefield. At any rate, i get 1 and want 3.

Any help?



More information about the gromacs.org_gmx-users mailing list