Hi Piotr,
How's life ?
The 3rd argument to impose is a LIST of LISTS; so do this:
impose aa {167 168} { { CH3 C N CA 180.0 } }
On page 59 of the amber8 manual there is an example.
Beats me if it is real or imaginary; certainly this is a complex command.
I'll see what I can do to make this error message more informative.
Scott
Date: Fri, 11 Aug 2006 16:56:21 -0700
From: Piotr Cieplak <pcieplak.burnham.org>
To: case.scripps.edu
Subject: imposing bond/angle/dih in amber
Hi David
I think I am lost - what is the easiest way of imposing dihedral angle
within the molecule in amber. Previously I used plep (edit).
Now I am trying leap:
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
Documentation of leap is not explaining that.
Also there are no "real life" examples for leap, which on the other
hand is the most essential part of setup.
Thanks
Piotr
Received on Sun Aug 13 2006 - 06:07:18 PDT
