From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Fri Nov 15 2019 - 13:14:29 CST
To the best of my knowledge DCD files are written for the entire system
regardless.
But you can always use a post-processing tool like catdcd to write out only
a portion of the atoms, after which you can delete the complete trajectory
if you don't need it and want to save space.
Giacomo
On Fri, Nov 15, 2019 at 9:53 AM Aashish Bhatt <aashish.ph16221_at_inst.ac.in>
wrote:
> Dear Namd uses
>
> I want to study terahertz spectra in some cofactor present in the my
> protein.
> My protein is 551 aa residue long. I want to perform 10ns simulation of
> where 1fs is timestep.
> Is it possible to save only selected cofactor velocity coordinates in dcd
> file at that time where classical md simulation is run.
>
> Best regards
>
> Aashish Bhatt
>
>
>
>
>
-- Giacomo Fiorin Associate Professor of Research, Temple University, Philadelphia, PA Research collaborator, National Institutes of Health, Bethesda, MD http://goo.gl/Q3TBQU https://github.com/giacomofiorin
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