Dear Amber community:
I am trying to perform a conformational search using a molecular dinamic
simulted annealing aproach. I have created the input file for sander in order
to perform 1 cycle of the whole process. I was wondering if there is any
keyword to repeat the warming-cooling cycle n times. After this, I guess I am
supposed to perform a manual cluster analysis over the whole trajectory to
extract the conformation ensembles?
Thanks in advance for the help
Best wishes
Alfredo Quevedo
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Received on Sun Apr 30 2006 - 06:07:10 PDT
