AMBER Archive (2006)

Subject: AMBER: impose command in leap problem

From: Piotr Cieplak (cieplak_at_cgl.ucsf.edu)
Date: Fri Aug 11 2006 - 19:56:40 CDT

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
impose: Invalid internal in list
impose: Invalid internal in list
impose: Invalid internal in list
impose: Invalid internal in list
impose: Invalid internal in list
impose: Invalid internal in list
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

Thanks
Piotr

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