Hi, All
I have two questions. I think these are FAQ, but I could not find them.
(1) What I want to do is just minimizing only hydrogen atoms.
* * S *
* * B *
* * 3 *
* * M *
With the above options, heavy atoms which directly attach to hydrogen atoms can move. Is there any way to fix ALL heavy atoms?
(2) I tried to add hydrogen atoms to a protein which has SS bonds with tleap. In that process, all cystein residues gets hydrogen atoms even if some of them make SS-bonds. Could anybody give me a way how tackle with a protein which has SS-bond?
Thank you in advance
Masaki Tomimoto
Sr. Scientist
Computational Chemistry Department
Structural GenomiX, Inc
Received on Wed Jul 24 2002 - 12:04:21 PDT
