On Tue, Jan 10, 2012, Andrew Voronkov wrote:
> Parameter and residue files were saved ok, but a notice about the old prep form was shown.
>
> Building topology.
> Building atom parameters.
> Building bond parameters.
> Building angle parameters.
> Building proper torsion parameters.
> Building improper torsion parameters.
> old PREP-specified impropers:
> " <HE1 133>: O CA N H
> <HE1 133>: CE1 CD2 NE2 HE2
> <HE1 133>: CG NE2 CD2 HD2
> <HE1 133>: ND1 NE2 CE1 HE1
> <RES 212>: C13 C3 C1 H1
> <RES 212>: C1 C15 C3 H3"
> .....
>
> .....
>
> "<RES 212>: C7 C8 C17 O2
> <RES 212>: C17 C6 C8 H8
> <RES 212>: C16 C8 C6 H6"
> total 746 improper torsions applied
This is just an informational message: LEaP ignores the impropers specified
in the (old-style) prep input files. The message is printed so that you will
know what is being ignored. It is not an error message, and everything should
be fine--LEaP assigns impropers by an algorithm, not by a user-defined list.
...dac
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Received on Tue Jan 10 2012 - 07:30:02 PST
