Chih-Ying Lin wrote:
Hi
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.
Mark
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