[AMBER] Fwd: donor and acceptor masks

From: Emilio Lence <guitarro.de.meixente.gmail.com>
Date: Sat, 17 Oct 2015 16:51:36 +0200

> > I will probably specify in the trajin line the keyword 'binpos' that
> > corresponds to the type of trajectory you are using, because I think
that
> > ptraj understand by default the traditional mdcrd files.

> Actually, cpptraj (as with ptraj before it) autodetects the format of
> input trajectories - you can name them whatever you want, and as long
> as they are in a format supported by cpptraj they will be read in
> correctly (binpos is one of these formats). A list of all 15
> trajectory file formats currently read/written by cpptraj (along with
> some helpful notes) are given in the Amber15 manual, Table 29.3 (page
> 540).

> Hope this helps,

> -Dan

Thanks Dan i did not know that ptraj or cpptraj recognises automatically
the type of trajectory file given. When I started using AMber I was told
that only the mdcrd files were recognised, so I get used to alwais specify
the type of traajectory in both trajin and trajout commands.
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Received on Sat Oct 17 2015 - 08:00:07 PDT
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