From: Rabab Toubar (rtoubar_at_yahoo.com)
Date: Wed Aug 05 2009 - 09:43:44 CDT
Hi all,
I want to extract energies from the dcd file to create a log file. Searching the mailing list, I got a similar post with a reply from JC Gumbart to use NAMDenergy (Post quoted below). Now I get to the problem of the dcd size as it is bigger than what the computer memory can handle, and I donot really want to "stride" it, as I want to consider all the frames.
Is there a way to egt around this problem?ThanksRabab
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NAMDenergy should be able to give you what you need:
http://www.ks.uiuc.edu/Research/vmd/plugins/namdenergy/
On May 7, 2008, at 9:19 AM, gurvisha_at_leadinvent.com wrote:
>
> Dear namd users
>
> I have a DCD file from a prior dynamics run but have lost its log file. I
> want to calculate the energy of each frame. Is there a way i can
> regenerate the log file using dcd file?
>
> Regards
> Gurvisha Sandhu
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