What do you mean by diffusion coefficient of water around your sugar?
There's a discussion on the list about it. I guess you meant calculating
the diffusion with respect to the sugar, and this is not possible.
What you're gonna end up with this command is the average diffusion of
water, and the sugar's relative volume may slow it down from the standard
value.
Diffusion is also strongly dependent on which force field you are using and
the type of simulation baro(thermo)stats make a huge difference on it.
regards,
On Sat, Nov 12, 2011 at 4:34 AM, subrata paul <paul.subrata34.gmail.com>wrote:
> Dear Amber User
> I want to calculate the diffusion coefficient for water around my sugar and
> water solution.
>
> diffusion :WAT .002 average diffus_WAT
>
> Is this command line OK??
>
>
> Thanking You
> Subrata Paul
> Dept Of Chemistry
> IITGuwahati.
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>
--
--
Bruno Barbosa Rodrigues
PhD Student - Physics Department
Universidade Federal de Minas Gerais - UFMG
Belo Horizonte - Brazil
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Received on Mon Nov 14 2011 - 05:30:05 PST
