Re: [AMBER] j-restrained peptide

From: Rossella Noschese <noschese.rossella.gmail.com>
Date: Mon, 20 Dec 2010 11:44:34 +0100

Dear Case,
I tried running a simulated annealing with ACE ILE NHE and with the only
restraint on j , as you told me, but it still never reach the target value.
I used the md.in I sent you above.



2/12/17 case <case.biomaps.rutgers.edu>

> On Wed, Dec 15, 2010, Rossella Noschese wrote:
>
> > Do you think it's possible that the rjcoeff I calculated (that really
> worked
> > well for VAL and that are directly related to the torsional angle from
> the j
> > value without need of passing through +60) give a torsional value that
> is
> > incoherent with the force field?
>
> These are backbone (HN..HA) torsions, so what works for VAL should also
> work
> for ILE, as far as I can see.
>
> ....dac
>
>
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Received on Mon Dec 20 2010 - 03:00:03 PST
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