On Wed, Nov 19, 2008 at 2:14 PM, Zhao Lifeng <[EMAIL PROTECTED]> wrote:
>
> Dear all,
>
> I encountered a problem in alchemistry free energy calculations:
>
> In my simulations a group (A) is to be changed to (B) in a molecule, while
> the atom numbers n(A) is not equal to n(B).
> A scheme is to i
Dear all,
I encountered a problem in alchemistry free energy calculations:
In my simulations a group (A) is to be changed to (B) in a molecule, while
the atom numbers n(A) is not equal to n(B).
A scheme is to include both A and B in the same topology file and switch
on/off the B/A charges and vdw
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