[gmx-users] Re: Problem running free energy simulations
mrshirts at gmail.com
Thu Oct 3 12:56:36 CEST 2013
Hmm. This really isn't quite enough information to go on. Can you
file a redmine issue, and include the files used to generate the run
that crashed (.mdp, .gro,. .top), as well as the files that show it
On Thu, Oct 3, 2013 at 4:32 AM, Jernej Zidar <jernej.zidar at gmail.com> wrote:
> 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.
>> 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 at gromacs.org
> * 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-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
More information about the gromacs.org_gmx-users