From: Thomas C Bishop (bishop_at_latech.edu)
Date: Fri Jul 10 2015 - 02:38:00 CDT
This reminds me to ask,
what are best practices/tools available for NAMD workflows.
There are various qsub & batch management approaches to managing the
simulation tasks, see e.g. TCBG's Gower2006
but what _ beginning to end _ solutions are there for the entire
process, namely:
generating ensembles of systems
simulating them incl. data management
analyzing the outputs
sharing/publishing the data?
Or does this problem not lend itself to a general solution?
TOm
On 07/09/2015 05:53 PM, Ma'Mon Hatmal wrote:
>
> Hi All
>
> I need to call "NAMD" (Molecular Dynamics program) by another program
> (like bat or python script) since it has an input file (config file)
> and output log file?, I need to call it for example 10 times (each
> time with a different input file)...would you please tell me if you
> have any idea.
>
> Thanks,
>
>
> /How can we please call "NAMD" from another program? - ResearchGate/.
> Available from:
> https://www.researchgate.net/post/How_can_we_please_call_NAMD_from_another_program
> [accessed Jul 9, 2015].
>
> --
> Dr. Ma'mon Hatmal
> PhD and MSc in Biochemistry and Molecular Biology
> MSc in Global Medicine
> BSc in Medical Laboratory Sciences
--
*******************************
Thomas C. Bishop
Associate Professor
Chemistry & Physics
Louisiana Tech University
Tel: 318-257-5209
Fax: 318-257-3823
www.latech.edu/~bishop
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