From: Faramarz Joodaki (fjoodaki_at_my.uri.edu)
Date: Wed Jul 13 2016 - 08:02:23 CDT
Hi Marlon,
Thank you for your email!
2 run with different dcdfreq works! I made a little mistake.
Best Regards,
Faramarz
On Wed, Jul 13, 2016 at 4:35 AM, Marlon Sidore <marlon.sidore_at_gmail.com>
wrote:
> 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.
>
> Marlon Sidore
>
>
> PhD Student
> Laboratoire d'Ingénierie des Systèmes Macromoléculaire (LISM)
> CNRS - UMR7255
> 31, Chemin Joseph Aiguier
> 13402 cedex 20 Marseille
> France
>
>
> 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
>> brian.radak_at_anl.gov
>> ------------------------------
>> *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,
>> Faramarz
>>
>
>
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