[gmx-developers] TI and PMe in GROMACS

[Berk Hess]

Martin Lepsik wrote:

> Dear GMX developers!
> we have implemented thermodynamic integration into GROMACS 3.1.4. but 
> there is incompatibility with the particle mesh Ewald electrostatics 
> due to lattice-sum artifacts. I fear using cutoff or reaction-field 
> due to cutoff artifacts.
>
> Could you please advise us on how to proceed?(One way would probably 
> be to wait for GMX-3.3. where the problems will have been solved... 
> But we want to go forward fast.) Is TI with PME principally allowable?

What do you mean with TI?
The coupling parameter approach?
This is already implemented in Gromacs, in version 3.3 also with PME and 
Ewald.

Berk.