attached mail follows:
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
