Re: [AMBER] .mdin file content

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Mon, 13 Dec 2010 15:34:30 -0800

> What I would suggest doing, if you want to use ntwprt, is to
> open up your prmtop file, figure out which residue is the first WAT (search
> for %FLAG RESIDUE_LABEL in your prmtop file), and find out which atom number
> that starts on (it is the corresponding number in %FLAG RESIDUE_POINTER).

An alternative to looking in a prmtop is to use ambpdb to generate
a pdb from prmtop+inpcrd, and look at the atom numbers there.


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Received on Mon Dec 13 2010 - 16:00:03 PST
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