> From: ross.rosswalker.co.uk
> To: amber.ambermd.org
> Date: Tue, 28 Feb 2012 09:45:57 -0800
> Subject: Re: [AMBER] md sticking!
>
> Hi Amir,
>
> > > Dear Dr. Case,
> > > As you said i put the nstlim =100 and ntpr =1. in this
> > case,simulation run successfully but when i increase the nstlim thats
> > problem came back! in mdout file nothing was wrong!
> > > what should I Do?
> > >
> > Dear Dr.Case,
> > I found that when ions in my system increased sticking of simulation
> > occurred more. why? and what should i do?
>
> I think you need to define EXACTLY what you mean by the term sticking. We
> will also need significantly more information about your simulation, how you
> are setting it up, what your input files look like, what version of AMBER
> are you using, is it patched with the latest bugfixes, what is the command
> line, how are you running the calculation? On a cluster through a queuing
> system, on your desktop etc? - If a queuing system what does your submission
> script look like etc.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
Hi Dear Dr.Walker!
I have changed my linux version (from 10.10 to 11.10) and I have solved this unknown(!) problem.
Thanks again
Amir Abbasi
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Received on Sat Mar 03 2012 - 05:00:03 PST
