AMBER Archive (2006)

Subject: Re: AMBER: impose command in leap problem

From: Scott Brozell (sbrozell_at_scripps.edu)
Date: Fri Aug 11 2006 - 20:57:21 CDT

Hi,

On Fri, 11 Aug 2006, Piotr Cieplak wrote:

>
> Can anybody help with "impose" command in Leap?
> When trying to impose dihedral angle spanning two residues (let's say:
> 167-168) I tried to use the following:
>
> impose aa {167 168} { CH3 C N CA 180.0 }
>
> but I am getting the following error message:
>
> impose: Invalid internal in list
...
> impose: Invalid internal in list
>
>
> If I use something which looks slightly more like it is stated in
> documentation:
>
> impose aa {167 168} {{ CH3 C N CA 180.0 }}
>
> leap complains:
>
> impose: Illegal angle internal definition
> impose: Illegal angle internal definition

According to the source these errors are caused by either one of these
(CH3 C N CA) not being a string or by 180.0 not being a double.
Both of these errors seem not to exist. Indeed,
when I try the exact command above on a random unit there are no complaints:
1plc=loadpdb 1PLC_mod_final.pdb
impose 1plc {167 168} {{ CH3 C N CA 180.0 }}

You could try
impose aa {167 168} {{ "CH3" "C" "N" "CA" 180.0 }}

but something else is probably amiss.
You can send me your input files.

Scott

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