AMBER Archive (2003)

Subject: Re: AMBER: roar topology and coordinate files

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Mon Dec 29 2003 - 18:14:53 CST

> "The format of a restart file for roar-cp MD is:
> natoms time nlink
> 3 times natoms position coords + 3 times nlink link atoms coords
>
> See file nhc_lib.F (restart file is unit 16). Search for
> WRITE(16 this will give format."

> So it should suffice to just add the number of link atoms as a third field.
> I'm guessing the format should be I5 in analogy with the format of
> natoms, but you should check it yourself.

If there are link atoms, it appears that you would need to
generate coordinates for them as well as adding a 3rd field
in the header to give the number of atoms.

Bill Ross

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