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

[weixin]

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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