Hello,
I’m try to use fix shake and fix press/berendsen commands in the same simulation. So shake algorithm doesn’t work. Is this some king of restriction for shake command?
With best regards, Konstantin
Hello,
dear konstantin,
I'm try to use fix shake and fix press/berendsen commands in the same
simulation. So shake algorithm doesn't work. Is this some king of
what does "doesn't work" mean?
of course the shake *algorithm* does work.
restriction for shake command?
i know that shake can be used with npt and nph,
so there should be no principal problem. thus it
could be a problem with your input, but it is
impossible to tell this with no information.
cheers,
axel.