[gmx-users] implicit solvent

Marc Baaden baaden at smplinux.de
Thu Nov 7 10:32:40 CET 2002

>>> Erik Lindahl said:
 >> The lack of viscosity is both a feature and a problem; it makes some 
 >> large-scale motions occur 10-15 times faster, but this of course means 
 >> we cannot draw conclusions about timescales of the dynamics anymore. We 
 >> might have to include a stochastic integrator that adds some drag to 
 >> atoms exposed to the (implicit) solvent...

Yes indeed. The initial tests with a simple implicit model showed just that.
You absolutely need a stochastic integrator to get meaningful behaviour
of your system (in my case a protein/membrane in impl. water).

But, there is already a stochastic integrator in Gromacs. Does this mean
that the implicit solvent won't work with all gmx integrators by default ?


 Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University
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