From: Brian Bennion (brian_at_youkai.llnl.gov)
Date: Mon Nov 03 2003 - 11:23:38 CST
Hello Himanshu
As far as I can tell from the manual and the code, there is no builtin
functionality for keeping water coordinates out of the DCD files. This
would probably slow it down anyway.
Although it would be nice to save
protein and water at differential timesteps, for the sake of storage
space.
Brian
On Mon, 3 Nov 2003, himanshu chandola
wrote:
> dear namd users,
> is there any inbuilt functionality in namd wherein i have the
> option of whether the water molecules in my dcd files. This would make my
> work hell lot of easier because ultimately though i need to have the
> interaction of water molecules with my protein - i don't need to have
> their information stored in the dcd files .
>
> with kind regards,
>
> himanshu
> iit delhi
>
> ----------------------------------------
> Morpheus: Do you believe in fate, Neo?
> Neo: No.
> Morpheus: Why Not?
> Neo: Because I don't like the idea that I'm not in control of my life.
>
>
-- ***************************************************************** **Brian Bennion, Ph.D. ** **Computational and Systems Biology Division ** **Biology and Biotechnology Research Program ** **Lawrence Livermore National Laboratory ** **P.O. Box 808, L-448 bennion1_at_llnl.gov ** **7000 East Avenue phone: (925) 422-5722 ** **Livermore, CA 94550 fax: (925) 422-6605 ** *****************************************************************
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