From: Radak, Brian K (bradak_at_anl.gov)
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?
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From: owner-namd-l_at_ks.uiuc.edu [owner-namd-l_at_ks.uiuc.edu] on behalf of Faramarz Joodaki [fjoodaki_at_my.uri.edu]
Sent: Monday, July 11, 2016 10:17 PM
To: NAMD list
Subject: namd-l: how to reassign dcdfreq??
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.
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