Dear Jason,
Thank you for replying to my email. I asked this question, because I am running into problems when I restart a trajectory from a restart coordinate file. How do I determine if the information is read correctly? Thank you in advance. Best, Kristin
________________________________________
From: Jason Swails [jason.swails.gmail.com]
Sent: Monday, February 01, 2016 2:55 PM
To: AMBER Mailing List
Subject: Re: [AMBER] Value of ntrx=7
On Mon, Feb 1, 2016 at 2:50 PM, Krantzman, Kristin D <KrantzmanK.cofc.edu>
wrote:
> Dear AMBER Community,
> When restarting a trajectory, do we need to use ntrx=7 to read the box
> information from the inpcrd file?
>
The variable is ntx. The value "7" is the same as "5", although 5 is the
only one documented in the Amber manual, IIRC. And this is not for reading
the box information, it's specifying whether or not velocities are present
in the inpcrd file. If velocities are present, you should use ntx=5 (or
7). If they are not present (e.g., following a minimization), set ntx=1.
The box information will always be looked for if it's needed (and found if
it's present).
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Feb 01 2016 - 12:30:03 PST
