[gmx-users] hints for core/shell optimization?
tkarpati at gmail.com
Fri Jul 25 18:40:16 CEST 2014
Thanks for your educational answers.
> Coulombic interactions fail at short distances; you probably need to apply
I was afraid of that... somehow removing shells from the cores in the
initial structure have let it "functionally" work (with not yet
> Thole screening to avoid polarization catastrophe. Ions are particularly
> problematic in this regard.
I've seen this mentioned in the Manual, but hadn't ever hit GROMACS
specific details on how to apply polarization in the input files.
The only source I could locate is within the GROMACS package,
under the name "sw.itp". It does exclusively implement the
so called "water polarization" model -at least I think so.
Can you please direct me to a source from which I could learn
how to polarize GROMACS? I was'not lucky on the Internet and,
indeed, even at the GROMACS site or Manual (neighter application
examples nor file format descriptions).
I appreciate your help so much.
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