[gmx-users] Langevin dynamics question

[syma]

Hi,

I would appreciate some advice on running Langevin dynamics in GROMACS. I
plan to do a coarse-grained simulation in vacuo (ie 4 'atoms' to 1 particle)
and was wondering what sort of value to use for the frictional term? I'm
guessing that as each particle is heavier than in atomistic simulations, the
frictional term should be scaled up too?

Many thanks,

-Syma

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Dr Syma Khalid                                  
Department of Biochemistry,       
University of Oxford                       
South Parks Road,
Oxford
OX1 3QU
U.K.



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