RE: how to reassign dcdfreq??

From: Radak, Brian K (
Date: Tue Jul 12 2016 - 13:22:08 CDT

If I'm (hastily) reading the source code correctly, you should be able to invoke the DCDFreq command before any new run statement (but only once). I think this should also include minimize calls?

Did you not try this? Is there an error message?

Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory

9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643
From: [] on behalf of Faramarz Joodaki []
Sent: Monday, July 11, 2016 10:17 PM
To: NAMD list
Subject: namd-l: how to reassign dcdfreq??

Hi everyone!

I have a (simple) question. I would like to run the energy minimization (100,000 steps) and then some steps NPT MD (300,000 steps) with dcdfreq of 100. But after that I would like to continue run my NPT MD simulation for 1000 steps but with dcdfreq of 1. I would be so grateful if you could guide me how to reassign dcdfreq in my configuration file.

Best Regards,

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