[gmx-users] Three-site model for acetonitrile

[Anton Feenstra]

Christoph Freudenberger wrote:
> 
> oopss, forgot the cut-offs:
> 
> rlist        = 1.2
> rcoulomb     = 1.2
> rvdw         = 1.2

Looks good (the rest too). What does your system temperature do?
You didn't happen to have simulated annealing turned on (that can be 
set to cooling)? Do you get buildup of center of mass velocity?

-- 
Groetjes,

Anton
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|  _   _  ___,| K. Anton Feenstra                                     |
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