[gmx-users] The Cut-off for coulombtype heat up the water system?
Mark.Abraham at anu.edu.au
Fri Jun 19 06:55:02 CEST 2009
Chih-Ying Lin wrote:
> People conclude that the heating up is normal by using a plain cut-off.
> So, how to fix the problem?
0. Do more background reading. :-)
> 1. From Berk => use multiple groups.
> => how ???
> => I have been thinking that it is better to group the molecule
> => such as: protein , non-protein
> 2. change the coulombtype without the coulomb cut-off rcoulomb ?
> => such as PME, PPPM ?
> => what's the suggestion about this?
> 3. Normally, how do people fix this problem?
These days, PME will tend to be the easiest to defend in a publication.
You will have lower heating problems with various modified forms of
cut-offs and/or longer cut-offs, but then you have the problem of
justifying the use of the force field, which was probably parametrized
for some other coulomb scheme.
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