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?




-- 
Windows: Re-Boot, Linux: Be-Root.
-- 
gmx-users mailing list    gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the 
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

Reply via email to