[gmx-users] Setting rcon according to system
sperezconesa at gmail.com
Tue Nov 13 14:06:29 CET 2018
Dear gmx comunity,
I have been running my system without any problems with 100 processors. But
I decided to make some of the bonds of my main molecule constrains. My
molecule is not an extended chain, it is a molecular hydrated ion, in
particular the uranyl cation with 5 water molecules forming a pentagonal by
bipyramid. At this point I get a domain decomposition error and I would
like to reduce rcon in order to run with 100 processors. Since I know that
by the shape of my molecule, two atoms connected by several constraints
will never be further appart than 0.6nm, can I use this safely for -rcon?
Thank you very much!
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