From: Marlon Sidore (marlon.sidore_at_gmail.com)
Date: Wed Jul 13 2016 - 03:35:52 CDT
If everything in one run file doesn't work, try with two.
Use the outputs of the first NPT to do the second NPT with a new config
file, with your desired dcdfreq.
Laboratoire d'Ingénierie des Systèmes Macromoléculaire (LISM)
CNRS - UMR7255
31, Chemin Joseph Aiguier
13402 cedex 20 Marseille
2016-07-12 20:22 GMT+02:00 Radak, Brian K <bradak_at_anl.gov>:
> 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:* 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??
> 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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