[gmx-users] Lie calculation
inmuno_cl at yahoo.com
Mon Mar 7 21:09:58 CET 2005
Dear gromacs users:
I have a question about lie calculations, I know that
lts of literature talk about lie calculations using
cut-offs in coulomb and LJ energies, Is there any
difference if I use Reaction field instead of cut-off,
I mean, the error in calculations could be affected?.
Another question, I know that it is necessary the
calculation of Van der wals and coulomb energies, and
I have seen that gromacs shows you the SR Coulomb, but
what hapened with the Van der Wals??????, is part of
the LJ???, sorry if the answer is obvius.
Thank you very much
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