[gmx-users] MD runs wrong!

[leafyoung81-group at yahoo.com]

--- Samuel Silva Pita <samuelspita at ibest.com.br>
wrote:

> Dear GMXers,
> I’m trying to do a MD run with my protein in water
> but after EM-through steep and cg- the program runs
> a MD and give me after some steps a message: “atom
> 108708 can not be settled. Check for bad contacts
> and/or reduce the timestep. I tried to do this but
> the problem persist.
Have you used position-restrained MD for equilibration
before MD? 

Yang Ye