[gmx-users] [ bondedtypes ]

Lara Bunte lara.bunte at yahoo.de
Fri Mar 2 19:17:12 CET 2012


Hi

The first part in a .rtp file is the [ bondedtypes ] with syntax

[ bondedtypes ]
; bonds    angles    dihedrals    impropers
     1             1              1                 2



1.)

What do this numbers mean? I found nothing in the manual to that. 



2.)
If you have improper dihedrals, do you really nead both in this section? Why not only impropers? 

Thanks
Greetings




More information about the gromacs.org_gmx-users mailing list