[gmx-users] bilayer simulation crashes after 2 ns or 7 ns of stable runs. why does system explode

weixin xwxnju at gmail.com
Tue Apr 8 14:52:23 CEST 2008

What will happen if pbc=full is used?

2008/4/4 maria goranovic <mariagoranovic at gmail.com>:

> Dear All
> I am running a 128-lipid bilayer simulation with standard parameters. The
> simulation abruptly crashed after 2 ns, and a look into the pdb files
> suggested that bonds were being broken and eventually the lipids explode. I
> tried increasing the cutoffs from 1.0 to 1.4, and this time also, the
> simulation exploded, but at a different time point.
> The energy remains nice and stable till the explosion.
> How does one fix this ? What is planting these bombs ?
> Thank you for suggestions.
> --
> Maria G.
> Technical University of Denmark
> Copenhagen
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