[gmx-users] On the usage of the Noose-Hover chains
jmsstarlight at gmail.com
Tue Sep 11 07:56:47 CEST 2012
Dear Gromacs Users!
>From gromacs manual I've found that the usage of Noose-Hover chains
require not a leap-frog integrator ( e.g md-vv as the alternative) as
well as specil definition of the number of chains which must be
defined in the special environment variable GMX_NOSEHOOVER_-
could you provide me with the example of the md.mdp file where such
variable is defined with different numbers of chains? Finally How I
could define that number most suitable for my simulation? I've read
that for simulation with the especially big number of chains the
energy distribution was most accuracy but I'm not sure about of
generality of that approach for different systems.
Thanks for help,
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