Dear Case,
I already tried setting rk2 and rk3 in the final restraint, but..nothing!!
I'll try now with LISTIN=POUT.... I'll inform you.
Thanks.
2010/12/15 case <case.biomaps.rutgers.edu>
> 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
>
>
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Received on Wed Dec 15 2010 - 08:30:02 PST
