AMBER Archive (2004)

Subject: Re: AMBER: impose: Illegal angle internal definition

From: David A. Case (case_at_scripps.edu)
Date: Wed Sep 29 2004 - 14:13:36 CDT

On Wed, Sep 29, 2004, Madalin Giambasu wrote:
>
> I want modify an angle value using xleap:
>
> impose gf {1 } { { C2 C3 C4 04 -117 } }
>
> I receive the following message:
>
> impose: Illegal angle internal definition

The immediate problem is that you wrote "zero-four" for the oxygen atom
name, rather than "capital O-four". LEaP's parser knows that there is
an error, but is not very smart about localizing it for you.

However, the "impose" command also cannot handle changing torsions inside a
ring system. If you want to change the pucker of the ring, you may have to
play around some with the order in which you enter the atoms; or find a
smarter program -- this command is really designed for open-chain systems, not
for ring systems. (I know it doesn't say that in the manual....)

...good luck...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu