On Fri, Apr 17, 2020, Sapna Shedge wrote:
>
>Can some one direct me to the tutorial for doing PIMD simulation using
>amber18. My system has 19575 atoms. Is it too big for PIMD simulation?
The PIMD capability in Amber is a decade old, and has not been developed
recently. In particular, newer schemes that allow for many fewer beads
to be used have not been implemented.
However, 19,000 atoms doesn't seem to big, depending on the precision
you need. Doing a Google search on "amber pimd tutorial" shows the
following as the first hit:
http://jianliugroup.pku.edu.cn/tutorial-lscivr/tutorial-lscivr.html
...hope this helps....dac
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Received on Sat Apr 18 2020 - 06:00:03 PDT
