[gmx-users] Amber Force field in Gromacs - implicit solvent
lindahl at stanford.edu
Sun Oct 20 07:28:04 CEST 2002
>>Finally I would like to know if there is any project to incorporate some kind
>>of implicit solvent model in gromacs.
>Also the Pande group together with Erik Lindahl have done this. Don't
>know about the status of this.
We're currently testing a couple of different setups. There are for
example two different ways of calculating the GBSA interactions, and we
have one fast and one accurate way of calculating the surface and
surface derivatives. We need to test things a bit more and see which one
we should implement in Gromacs....
Still - GBSA will probably NOT be significantly faster for dynamics
simulations, mainly because the interactions are by definition much more
complicated to calculate. The main advantage is probably that it is
easier to energy minimize structures without the water (it's easier for
the protein to move that way).
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