Michael Brunsteiner wrote:
hi everybody,
Can somebody tell me whether free energy calcs (TI)
can be done in combination with user defined tabulated
potentials ? ... or in other words: is dU/dlamda
calculated numerically or analytically ?
Don't know, I expect it does work. You could try it on a simple case and
see...
I understand that in gmx-3.3.1 free energy + PME is
supported, has anybody tested this implementation in
terms of accuracy/speed ?
Reading section 3.12 there's no reason to suppose that the free energy
calculations have any dependence on electrostatic treatment, and thus
relative cost and accuracy will be comparable to the normal costs of
those algorithms. Why do you think it might?
I did ask this question before but never got an answer,
one keeps trying ...
Perhaps people thought they were questions you could have solved for
yourself :-)
Mark
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