[gmx-users] simulation of long chains in vacuum

[Mark Abraham]

Rongliang Wu wrote:
> Hello, gmx-users，
> 	i generated a chain of 1000 units and intended to simulate in vacuum, but the system exploded and the mdp file is as follows:

Please tell us you have done normal things like energy minimization and
or position-restrained MD, and checked visually that things look OK else
we might suspect the problem is that you haven't done these basic things
and not bother wasting our time telling you to do them.

> are there any obvious errors? 

Looks OK to me.

> and my system is quite large, about   49.90900  70.12100 231.85800 ns
> is there any upper limits for gromacs systems?

I don't believe so. You could look in the manual...

Mark