On 3/03/2012 5:17 AM, Lara Bunte wrote:
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.
Manual 5.6.1 - title "residue database".
Mark
2.)
If you have improper dihedrals, do you really nead both in this section? Why not only impropers?
Thanks
Greetings
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