thank you for the rational explanation.
but is the free energy change in the charge on/off step(~10kJ/mol) small
enough to ignore the flucturations? The free energy change in the LJ
mutation step is about 8kJ/mol.
On Fri, Jan 16, 2009 at 11:56 PM, Jochen Hub wrote:
> friendli wrote:
> > Dear al
friendli wrote:
> Dear all,
>
> When I performing mutation free energy calculation from Leu to Ala, I
> first turn off the charge on the side chain of Leu. As I read from the
> GMX archive, the dG/dl curve should be rather smooth for turning off the
> partial charge.
> In this step(charge off/on)
Dear all,
When I performing mutation free energy calculation from Leu to Ala, I
first turn off the charge on the side chain of Leu. As I read from the
GMX archive, the dG/dl curve should be rather smooth for turning off the
partial charge.
In this step(charge off/on), however, I can not obtai
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