Re: recalculating energy using dcd file

From: Rabab Toubar (
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

NAMDenergy should be able to give you what you need:

On May 7, 2008, at 9:19 AM, 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


This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:53:07 CST