On Thu, Dec 02, 2010, Rossella Noschese wrote:
> ok, you find attached my input file for sander and my restraints lists
> (rjcoef are those I changed ad hoc),
Sorry to be so slow in replying! In order to see what is going on, I'd need
to be able to run an actual calculation, i.e. get your prmtop and coordinate
files. I don't think people use J-coupling restraints all that much, so there
could be some problems lurking.
[You might try explcitly setting rk2 and rk3 in the final restraint; also
add LISTIN=POUT to your input file, to see if the extra information provided
there helps.]
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Dec 15 2010 - 06:30:03 PST
