[gmx-users] Re: gmx-users Digest, Vol 52, Issue 61

[Vitaly Chaban]

>                  Thanks Hess for your reply. However i have one
> question still in mind. Suppose I am simulating a electro-osmotic
> channel flow and the system is water. I will try to calculate the
> dielectric constant. What value of dielectric-r should i take. Should
> it be 80 or 1?
> Please help me.
>

It depends on the method to treat electrostatic interactions in the
system. The manual is your best friend.

When you try to calculate DC you should understand that the state of
the theory of DC is not still perfect and it is not in any case easy
to reproduce the DC excellently. This depends not on the FF model but
on the way you estimate DC of the system.

-- 
Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq., 4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban