[gmx-users] Water model => amber port to gromacs ? => OR Only SPC ?

Mark Abraham Mark.Abraham at anu.edu.au
Mon Nov 10 06:09:24 CET 2008

Chih-Ying Lin wrote:
> Hi
> Can the TIP3P water model used under gromos 96 force field?
> Although the Amber_TIP3P.top can port to gromacs, it based on the
> amber99 force field. I read about the imcompatibility of any two force
> field parameters from different sources, such as amber99 and gromos96.
> Is Gromacs only limited to SPC water model?


> Or, where to get the TIP*P.top water model compatible of the gromos96
> force field ?

They're already there as tip*p.itp - see the contents of 
share/gromacs/top in your installation. You just need to #include the 
right file. Note that for the purposes of genbox, SPC and TIP3P are 
equivalent. IIRC there's some poking around you need to do with amber99, 
but you should check its documentation for what to do there.


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