[gmx-users] Possible bug in g_dielectric and g_dipoles
r.olmi at ifac.cnr.it
Fri Mar 25 19:48:22 CET 2016
Dear All, and in particular dear David,
running gmx dipoles in gromacs 5.1.2 on a simple model (water) working properly in 5.0.6 gives a completely wrong dipole correlation file (no exponential decay). The command uses the switch -P 2, as suggested by David in a past message.
Moreover, the patched version of g_dielectric does not give anymore the "malloc small bin error" but, also when run on a "correct" dipcorr.xvg file, it gives a wrong result (negative imaginary part of permittivity in epsw.xvg, and zero relaxation time). I have tested it both on Ubuntu Linux and in Mac Os X, and compared results obtained by 5.0.6 and 5.1.2 on the same model.
Should I open a new bug report on redmine, or is it possible that I am missing something?
Dr. Roberto Olmi
Via Madonna del Piano, 10
50019 Sesto Fiorentino (FI)
Tel. +39 055 522 6408
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