[gmx-developers] TI and PMe in GROMACS

[Martin Lepsik]

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?

Looking forward to your replies.

Best regards,

Martin Lepsik

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Martin Lepsik, Ph.D.
Center for Complex Molecular Systems and Biomolecules,
Institute of Organic Chemistry & Biochemistry, Czech Rep.
Flemingovo nam. 2, 166 10, Praha 6
phone: +420-220 410 319
e-mail:lepsik at uochb.cas.cz