[gmx-users] QMMM free energy
rfiske_ at hotmail.com
Wed May 30 18:00:29 CEST 2007
>I'm not a QM expert myself (Gerrit, comments?), but I'm pretty sure the
>main reason is that you cannot either mutate atom types or decouple
>interactions gradually in the QM part of the system. Once this is solved
>for a pure QM system it should be straightforward to implement the QM/MM
>interface of it.
One of the main things we plan to do with the free energy code (once I can
confirm I'm doing things right) is to modify the charge of the quantum
system for the lambda values, so atom types don't need to be modified for
this I believe, although I see how that could complicate other types of free
energy calculations. As for decoupling interactions I don't know what
impact that has for changing of charge.
For now, are there any major complications if all we want to do is modify
the charge from state A to state B (assuming the interaction problems you
mentioned aren't a problem)
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