Re: [AMBER] 10 ns explicit water NPT

From: Wang Chern Hoe (Dr) <"Wang>
Date: Sat, 3 Aug 2013 07:24:31 +0800

Hi David and Dan,

Thanks for your help !


On 3 Aug, 2013, at 1:32 AM, Daniel Roe <daniel.r.roe.gmail.com> wrote:

> 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
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 201
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
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>
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Received on Fri Aug 02 2013 - 16:30:02 PDT
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