[gmx-users] TI(slow growth) in gromacs (tip4, Parrinello-Rahman barostat) instability

[Alexey Romanov]

Dear gromacs teem!
I find a strange behavior of gromacs, when I simulate slow growth of
some solute in a periodic box of tip4p waters.
(Nose-Hoover thermostat, Parrinello Rahman barostat, 500000 steps of
2fs., ethane molecule)
The results was unstable and warning like "cell is exploding" appeared
in a log file.
The same simulation with TIP3P and SPC was OK.
TIP4P also works fine with berendsen barostat in slow growth simulation
or with Parrinello-Rahman without slow growth, but the combination of
this options fall and all variations of barostat and thermostat options
didn't help.
Alexey Romanov,
Moscow, Russia.
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