Hello Amber Users,
Could anybody tell me how can I define reaction coordinate for difference
in distance for a proton transfer reaction using the restraint file for
Umbrella Sampling?
Oe1-He1 (Asp) C-O4(glycosidic bond). So, for the proton transfer from Asp
to glycosidic bond's oxygen, I want to provide the reaction coordinate as
difference in distance between Oe1-He1 and He1-O4. How shall I provide the
restraint file for this?
Thanks in advance for help.
--
*Best Regards*
BM
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Received on Thu Jul 07 2016 - 02:00:03 PDT
