Matt,
Thank you very much for the clarification. None of my calculations have involved
combined insertion/deletion. I have always picked the state that has more atoms
for my
starting state, then mutated toward the state with fewer atoms. This means that
I don't
have to re-do recent simulations
Welcome to the world of science...
But I thought exactly the same as you do and therefore give a +1 to your
mail...:)
Regards
(BTW: Sorry, for this needless spam...)
Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am F
> Sorry about all of the confusion. Basically, the answer to this
> depends on what exactly you're doing. (I should really write all of
> this up in a tutorial soon). The way I think about it is that there
> are two fundamental principles you need to keep in mind, and you can
> do it any way you ca
Sorry about all of the confusion. Basically, the answer to this
depends on what exactly you're doing. (I should really write all of
this up in a tutorial soon). The way I think about it is that there
are two fundamental principles you need to keep in mind, and you can
do it any way you can cook
Matt,
After previous discussions that suggested separating vdw and charge mutations,
I thought
it was literally a 2 stage process. In one stage I modify all charges
(including those
for disappearing atoms going to zero) from their starting values to their final
values,
using 10 lambda points
After previous discussions that suggested separating vdw and charge mutations,
I thought
it was literally a 2 stage process. In one stage I modify all charges
(including those
for disappearing atoms going to zero) from their starting values to their final
values,
using 10 lambda points and no so
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