AMBER Archive (2005)

Subject: Re: AMBER: GB and mm_pbsa.pl

From: Nelson Fonseca (nfonseca_at_dq.ua.pt)
Date: Wed Apr 20 2005 - 11:05:12 CDT


Em Wed, 20 Apr 2005 08:12:56 -0700
  "David A. Case" <case_at_scripps.edu> escreveu:
> On Wed, Apr 20, 2005, Nelson Fonseca wrote:
>
>> The important question is: can I calculate the solvation
>> free energy with GB method setting the value for the
>> deilectric cobstant equal to the experimental values for
>> DMSO?
>
> DMSO is a pretty polar liquid, so it makes some sense to
>use its dielectric
> constant instead of that for water. But don't expect
>too much: the GB
> parameters were developed for water as a solvent, and
>there are more
> differences between water and DMSO than just the
>dielectric constants.
>
> ...dac
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to
>majordomo_at_scripps.edu

Experience is what you get when you don't get what you
want.

                      -- Dan Stanford--

Dr Case,

Could you give me some references for the Gnp parameters
for DMSO? SURFTEN and SURFOFF?

Thanks

Nelson Fonseca
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu