Re: removing water from big dcd files

From: jose correa (corrjose_at_gmail.com)
Date: Wed Mar 04 2009 - 11:51:35 CST

Thank you Nicholas and Adelman for your replay, I see that with "carma" is
more easy. I have a question related to carma, i understant that the program
generate a *dcd whitout water molecules and ions, but, to read this new *dcd
are requiered a new its *psf?, or not?.
Best wishes
Jose

2009/3/4 Nicholas M Glykos <glykos_at_mbg.duth.gr>

>
> Hi Jose,
>
> You can also use carma (I should add this to my .signature ;-) to both
> remove waters and rotations/translations:
>
> # carma -v -fit -atmid ALLID -segid A -segid B my.dcd my.psf
>
> where the '-segid A -segid B ...' must match the SegIDs of the
> macromolecular component.
>
> Nicholas
>
> --
>
>
> Dr Nicholas M. Glykos, Department of Molecular
> Biology and Genetics, Democritus University of Thrace,
> University Campus, 68100 Alexandroupolis, Greece, Fax +302551030620
> Tel ++302551030620 (77620), http://www.mbg.duth.gr/~glykos/
>
>
>

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