Dear AMBER Developers,
I need a clarification regarding REMD simulation using AMBER12. I don't want to use the -A option for restarting my REMD simulation (this would make my files too big by appending the data) and hence I used the -O option and divided the simulation into chucks and saved the useful files into respective time-framed directories every specified REMD exchanges.
Assuming, I simulated for 5ns with 1ns increment and copied the files in 5 different directories. How can I combine the trajectory to find the right exchange probabilities and low temperature ensemble. Since rem.log will start from the begining and forget the information about the previous exchanges.
Any idea/comment or hint would be highly appreciated.
Regard
Nadeem
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Received on Tue May 08 2012 - 16:00:04 PDT
