David,
It still seems strange, if one can get a lot of other properties
correct, like DHvap, dielectric constant, density, diffusion constant etc.
Unfortunately my simulations are converging very slowly, but I hope to
have more conclusive results soon.
Ah, you checked all those things? I suspe
David Mobley wrote:
David,
> Yuguang reminds me of something else... I just did a bunch of
> hydration free energy calculations for a large set of small molecules.
> These tend to be pretty accurate for stuff that is mostly nonpolar,
> but the larger the charges are, the bigger the deviation fr
David,
> Yuguang reminds me of something else... I just did a bunch of
> hydration free energy calculations for a large set of small molecules.
> These tend to be pretty accurate for stuff that is mostly nonpolar,
> but the larger the charges are, the bigger the deviation from
> experiment can b
David Mobley wrote:
Yuguang reminds me of something else... I just did a bunch of
hydration free energy calculations for a large set of small molecules.
These tend to be pretty accurate for stuff that is mostly nonpolar,
but the larger the charges are, the bigger the deviation from
experiment can
ECTED] On Behalf Of David Mobley
Sent: Saturday, August 26, 2006 9:05 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] free energy: annihilation
David,
> I'm trying to annihilate a complete DMSO box at constant volume. The
> dG/dlam values converge nicely but when I
PROTECTED] On Behalf Of David Mobley
Sent: Saturday, August 26, 2006 9:05 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] free energy: annihilation
David,
> I'm trying to annihilate a complete DMSO box at constant volume. The
> dG/dlam values converge nicely but when
David,
I'm trying to annihilate a complete DMSO box at constant volume. The
dG/dlam values converge nicely but when I integrate the curve I get a
Helmholtz energy that is almost exactly a factor of two different from
the experimental value.
Maybe this is too basic, but are you doing the transf
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