AMBER Archive (2005)

Subject: Re: AMBER: REMD error!!!

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
Date: Thu Oct 20 2005 - 08:35:13 CDT

Anthony Cruz wrote:

>Thank you Carlos.
>The spcrem_REP.rst.006 file is empty!!!
>which could be the reason for this. This will make impossible the restart of
>the simulation...
>
>
the same as any simulation - did it maybe crash while writing?
the restart writing is handled the same way for remd as for normal md.
make sure you are writing restarts at least once per exchange
(make ntwr less than or equal to nstlim)

>I fix the ptraj command and I have the same error...
>
>
>
you can't have the same error, the last error explicitly
said that "trjout" was not a valid command. If you fixed it
then it must say something different

>I can load the file in vmd because the file has 2.2G . Exist any form to
>reduce the size of the file to load it in vmd???
>
>
>
yes, the ptraj method that you were trying. I don't know another easy way.

>Anthony
>
>
>
>u
>
>

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