On Tue, Feb 15, 2011, steinbrt.rci.rutgers.edu wrote:
> and to follow up on my previous mail, I absolve xleap of blame, since this
> version works:
>
> > source leaprc.ff99SB
> > foo = sequence { ALA ALA ALA }
> > impose foo { 2 } {{ N CA C N -40.0 }}
>
> as it should. Also, when ff10 is used, only those dihedral impositions
> fail that contain the backbone atom 'C'.
>
> So either I am overlooking something strange here, or there is some kind
> of bug in ff10 that prevents imposing dihedrals on peptides?
It is weird. One additional point: sleap seems to work OK with ff10 and the
above commands.
....dac
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Received on Tue Feb 15 2011 - 15:00:03 PST
