Dear amber user,
I am simulating a system of water in NVE and want to calculate water
diffusion coefficient within a cutoff distance of 3.5 from the solute.
In the amber10 manual it is given like that
diffusion mask time_per_frame [average] [flile name]
no specification of cutoff distance from the solute.
How to specify the cutoff distane from the solute in the calculation od
diffusion coefficient?
--
*With Best Regards
Subrata
PhD Student
Dept of Chemistry.
IIT G
*
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Received on Tue Jun 12 2012 - 05:00:03 PDT
