[gmx-developers] TI and PMe in GROMACS

Martin Lepsik lepsik at uochb.cas.cz
Tue Feb 15 16:12:20 CET 2005

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

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

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