Re: [AMBER] 10 ns explicit water NPT

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Fri, 2 Aug 2013 11:32:30 -0600

Hi,

On Fri, Aug 2, 2013 at 9:32 AM, Wang Chern Hoe (Dr) <WangCH.ntu.edu.sg> wrote:
> I think I figured out why. The .mdcrd file was from a 10 ns simulation that has yet to complete.

Processing a NetCDF file that is still open is not recommended.

> frame = UNLIMITED ; // (0 currently)

Since the header shows no frames in the file, it's best to wait until
the simulation has completed before attempting to process it.

-Dan

-- 
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Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
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http://home.chpc.utah.edu/~cheatham/
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Received on Fri Aug 02 2013 - 11:00:03 PDT