[gmx-users] GROMACS parameterization
rams.crux at gmail.com
Sat Aug 1 02:35:09 CEST 2009
I have a question about the Gromacs parameterization.
By using which water model (SPC / SPC/E / TIP3P etc) and their variants, the
protein force field parameters in GROMACS were optimized ?
Since a few of the properties of proteins depends upon the water models we
employ (for instance, SPC water model over estimates the
diffusion properties of the proteins by a factor of approx. 2). it is
necessary to know which water model needs to be used in the simulation.
Thanks in advance.
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