Thomas,
I wonder if this chi dihedral angle is not between two residues...
did you try ?
impose foo { 1 2 3 } { { N CA C N -40.0 } }
regards, Francois
Quoting steinbrt.rci.rutgers.edu:
> Hi,
>
> I came across a strange error when trying to use xleap to build an
> alpha-helical peptide. Reduced to the minimum it looks like this:
>
>> source leaprc.ff10
>> foo = sequence { ALA ALA ALA }
>> impose foo { 2 } { { N CA C N -40.0 } }
> impose: Illegal angle internal definition
>> impose foo { 2 } { { N CA 2.0 } }
>
> Imposing the distance change works, but xleap seems not to recognise my
> dihedral definition. From the error, it seems not to recognise that this
> is supposed to be a dihedral. Im puzzled what went wrong here, as the
> example is pretty much copied from the manual. Also, the problem lies not
> in using the name N twice, or using atoms from different residues since:
>
>> impose foo { 2 } { { N CA C O -40.0 } }
> impose: Illegal angle internal definition
>
> fails in the same way (as does using tleap).
>
> before I did deeper, has anyone seen this kind of error?
>
> Kind Regards,
>
> Thomas
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Received on Tue Feb 15 2011 - 13:30:02 PST
