[gmx-users] g_dipoles questions
yesint4 at yahoo.com
Wed Dec 24 16:47:32 CET 2008
Thank you for reply! However there are still some question:
>> Dear All,
>> I have few questions about g_dipoles, which are not explained in the manual:
>> 1) What method is used to calculate the epsilon? Is there a reference which can be cited? Is it suitable for water solutions?
>In principle it is suitable for solutions of neutral molecules only.
So, it should work for SPC water for example?
I'm confused by the phrase in the man page "you can compute e.g. the dielectric constant for low dielectric media". What is "low"? Does it mean that the method works for, say, benzene but not for water?
>The references are to Neuman papers from the 1980s.
Could you please give a little bit more detailed citation? Neuman is a widespread name and 1980s is 10 years... At least a title or some keywords are needed to find these papers.
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