From: lily jin (lily1907_at_yahoo.com)
Date: Wed Oct 31 2007 - 14:02:58 CDT
I need some help in running TMD.
I set TMDFirststep 0 and TMDLaststep 10000 and TMDFinalRMSD zero (default). It couldn't reach the targeted conformation after 10000 timesteps. I am going to restart a job. But I want it stops while it reachs the targeted conformation. How should I set up the TMDLaststep and numsteps?
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