[gmx-developers] more integration
mrshirts at gmail.com
Tue Aug 9 22:50:39 CEST 2005
> Subtracting positions leads to the same Ekin problem I have mentioned
> before. This causes the discretization error in Ekin to be 4 times larger than
> it is now in the CVS code.
The simple solution, then, is to just use SHAKE/RATTLE. Might be a
bit slower than LINCS in some systems, but I rarely have come across
that many systems where the restraints were the speed bottleneck.
> I don't think this is a serious issue.
> Atomic virials just cause a bit more noise on the virial.
This may very well be the case, but though I read something about this
in one of the Tuckemanm/Martyna papers, but I could be misremembering.
I'll keep investigating. One thing all the publications on this
subject have demonstrated -- this whole thing is very, very tricky!
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