[gmx-developers] TI and PMe in GROMACS
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
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.
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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