Re: [AMBER] How comment in mdin sander input file?

From: David A Case <david.case.rutgers.edu>
Date: Mon, 2 Nov 2015 07:39:15 -0500

On Mon, Nov 02, 2015, Alan wrote:

> Silly question, I know, but for leap year users like me, I heavily rely on
> comments and I now that I am updating some of my tests, I have to struggle
> all again remembering my old “sanderish” (igb, ntmin etc).
>
> cat << EOF >| mdinSP
> Single point
> &cntrl
> imin=0, #(default)
> maxcyc=0, #(for SPE)
> ntmin=2, #(use SD)
> ntb=0, #(no pbc)
> igb=0, #(no GB)
> cut=999,
> //
> EOF

Use a "!" instead of "#" to indicate the comment: the rest of the line should
be ignored.

....dac


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Received on Mon Nov 02 2015 - 05:00:05 PST
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