Hi Thomas,
>first, note that Amber11 now contains data collection for the MBAR
>estimator on some free energy calculations as an option.
I won't try to recover data for MBAR for my last run but want to make sure to get the right data in the next run. I just ordered amber 11- great.
Now I wonder: If I start a calculation with say 4 lamda-steps and then want to produce data for some more lambda steps later on, shouldn't I have planned the further steps when doing the 4 steps?
My idea would be: Principially setting the lowest lamda to 0.05 and highest to 0.95 and interval to 0.05 to write the potential values. (This would most probably be the finest resolution of intermediates I would like to do).
Will this slow down the calculations much?
Best regards,
Oliver
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Received on Tue May 04 2010 - 23:00:03 PDT
