Very thank dac and Jason. Then I will use sander to run COM angle restraint.
Further reply to dac: sander did work with totally same input. The force
rk2 and rk3 are indeed large. I just used them to make a series of initial
configurations of one protein from open to close states. I will for sure
use smaller force for following umbrella sampling production runs.
Zhongqiao Hu
Bioinformatics Institute
A*STAR, Singapore
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Received on Sun Dec 01 2013 - 07:00:02 PST
