[gmx-users] free energies with tabulated potentials or PME

Michael Brunsteiner mbx0009 at yahoo.com
Mon Oct 30 23:56:10 CET 2006

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 ?

I understand that in gmx-3.3.1 free energy + PME is
supported, has anybody tested this implementation in
terms of accuracy/speed ?

I did ask this question before but never got an answer,
one keeps trying ...

thanks for any help!


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