[gmx-users] Re: Problem running free energy simulations

[Jernej Zidar]

Dear Michael.
  The simulations at each lambda point starts from the same structure
that I equilibrated (NPT ensemble) for 20 nanoseconds. The system has
~7500 atoms in a box the size 5 nm x 5 nm x 5 nm.  The molecule of
interest is located in the center of the unit cell.

Thanks,
JErnej
>
> Sounds like the simulation is blowing up.  How soon does it start crashing.
>
> Also, what configurations are you using to start your free energy
> simulations at each lambda?




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