From: Deng, Jinxia (Nancy) (jinxianancy.deng_at_zoetis.com)
Date: Mon Dec 07 2015 - 14:56:53 CST
Herein attached the input file for production phase by NAMD.
Wonder whether any one could be very kind to confirm that the current setting is good for 10ps, and the .dcd output has 5 frames with 2ps as frame interval.
If my understanding above is correct, I really want to set up MD task up to 500ns, does that mean the last line should be: "run 250000000"??
If so, is there any way I could specify every 50ns I could have a .dcd file instead of wrapping all trajectory into one file, such as *.50.dcd, *100.dcd......*500.dcd.
I am truly looking forward to any of your response to any piece of this.
Nancy Deng, Ph.D. | Principal Scientist, Computational Chemistry & Molecular Modeling
Zoetis Inc| Global Therapeutics Research | 333 Portage Street, Kalamazoo, MI 49007
Office: 2693599121 | jinxianancy.deng_at_zoetis.com
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