Re: Velocity scaling and thermostatting both at a time

From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Wed Jun 11 2008 - 17:37:24 CDT

Hi Sudipta,
If I may reply to your question with another question... Why are you
using both in the first place?

Now, as an actual answer: it is correct in the (very loose) sense that
it will probably maintain the temperature of your system around the
one you chose.
In a narrower, statistical mechanical sense, it is not correct because
it does not generate the canonical ensemble (not that any
finite-length biomolecular simulation would, thinking about it).
Finally, from a practical point of view, I cannot think of a situation
where it would be useful to do that.

Cheers,
Jerome

On Wed, Jun 11, 2008 at 2:36 PM, sudipta sinha <sudipta.mml_at_gmail.com> wrote:
> Hi All,
>
> Are velocity scaling and langevin thermostatting using both at a
> time? I am using those both at a time. Is it correct? I need your
> suggestions and comments. Awaiting for your early reply.
>
> Thanks and regards
> sudipta
>

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