On Wed, Jan 14, 2009, Rausch, Felix wrote:
>
> I would like to set up a MD simulation with reaction coordinates (distance
> between two atoms), but I'm not sure where I have to put the required
> parameters at in the input file. Unfortunately, the general descriptions in
> the manual don't help me out.
If you want to add a restraint based on such a distance, these would be
called "NMR" constraints in Amber-ese. Look at the examples in Section
6.11 of the Users' Manual, and in Tutorial A4..
Another possibility is ABMD, described in Section 4.6. See tutorial
A10.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jan 16 2009 - 01:09:10 PST
