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
