[gmx-users] Re: vacuum with no pdc - problem

[Mateusz Nowak]

Hi again

Sorry!!!
Please ignore this post. In fact pbc = no was commented in parameter file,
and when I uncommented it everything ran smoothly.

MN

On Fri, 19 Apr 2002, Mateusz Nowak wrote:

> Hi Gmx-users.
>
> I try to mimimize a protein molecule consisted of 3 unbound chains in
> vacuum without (pbc = no in parameter file). All 3 chains are defined as
> one molecule in topology file (-merge option in pdb2gmx). Unfortunately
> just after starting the minimization (in the first step) second and third
> chains "jump" to somewhere in space, few nanometers from initial
> positions.
>
> What can be a reason for this?
>
> Mateusz
>
>
>