[AMBER] about dielectric constant..

From: Wookyung Yu <sfcywk.gmail.com>
Date: Wed, 28 Jul 2010 12:18:19 +0900


I want to do MD simulation on differenect dielectric constant. with GB and

But Manual said
Sets the interior dielectric constant of the molecule of interest.
Default is 1.0. Othervalues have not been extensively tested.

What's the meaning of " Othervalues have not been extensively tested. "
If I do MD simulation using another dielectric constant,
then It's incorrect result?
As I know, in real protein, dielectric constant is not 1 .

And another question is
If I set "intdiel" parameter in pmemd.cuda.
the error message is occurred.

"ERROR : Non-default values of intdiel are not supported."

If I use pmemd.cuda , It's impossible to use another dielectric constant?

Thanks in advance.
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Received on Tue Jul 27 2010 - 20:30:04 PDT
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