RE: [AMBER] "go" keyword in ptraj

From: Ross Walker <>
Date: Fri, 30 Apr 2010 06:43:10 -0700

Hi Ben,

I believe the go command is really only of any use when you are running
ptraj interactively, as opposed to feeding it a script on standard in. If
you run it interactively I think you can just queue up commands by typing
them and it only runs when you type go. This is as opposed to when you feed
it a script in which the 'go' is effectively implicit when it gets to the
end of the piped file.

I hope that helps.

All the best

> -----Original Message-----
> From: [] On
> Behalf Of Ben Roberts
> Sent: Friday, April 30, 2010 6:34 AM
> To: AMBER Mailing List
> Subject: [AMBER] "go" keyword in ptraj
> Hi,
> I've just been having a look in the ptraj manual and am left with a few
> questions.
> First, what is the "go" statement? My guess would be that it means "do
> all the operations since the last go statement". Is that correct? It
> doesn't seem to be explicitly documented anywhere.
> Second, if there is no go statement, what determines when things are
> done? For example, I have a ptraj script (for want of a better word)
> that terminates in a trajout, and I would expect that in the absence of
> a go, the trajout means "write the trajectory file now". Is that
> correct, or does trajout just set the name of the output file and
> otherwise do nothing, with an implicit go at the end of the file?
> Thanks,
> Ben
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Received on Fri Apr 30 2010 - 07:00:04 PDT
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