You probably have in system more than one molecule.

Romica

With the new version Gromacs-OpenMM 1.1, OpenMM 1.1
go with Cuda.

Thank you very much,

Romica

I installed OpenMM1.0-Linux32 binary and GromacsOpenMM1.0-Linux32 binary.

R

<t>Dear developers of OpenMM. I enjoy very much for<br/> OpenMM 1.0 release. I have a little problem: <br/> <br/> I don't go OpenMM 1.0 with Cuda<br/> <br/> With mdrun-openmm I have:<br/> <br/> .....................................................<br/> Back Off! I just backed up traj.trr to. / #traj...

I have seen that mdrun-openmm produces nans when initial system was not sufficient minimized.

Romica

<t>Hello!<br/> <br/> I happened to have - "Segmentation fault" when I use the mdrun_openmm - <br/> when the original structure was insufficiently minimized. You can convince this trying the simulation with mdrun<br/> <br/> There were and other reasons but<br/> I forgot. However, eventually you find ...

I installed openmm p3.
I put a cable protection for the video card.
I put an additional fan in case and have the temperature of video card down from 61-63 to
51-53 degrees Celsius.

Now works!

Thanks very much to the whole team to openmm.

Romica

<r>Sorry, I need further advice from your.<br/> <br/> I could not obtain a trajectory of 100 ns with OpenMM-pr2. <br/> After 7ns my simulation stops with the same message that appears<br/> in OpenMM-pr3 with no running.<br/> <br/> Here are portions of md.log:<br/> <br/> <<br/> <br/> Log file opened ...

<r> "Pick Up the Pieces"<br/> (<URL url="http://www.youtube.com/watch?v=76kd984x5bU&feature=related"><LINK_TEXT text="http://www.youtube.com/watch?v=76kd984x ... re=related">http://www.youtube.com/watch?v=76kd984x5bU&feature=related</LINK_TEXT></URL>)<br/> <br/> <br/> <br/> I think that I in...

Without GBSA the simulation run well and in the precompiled preview 3 version of Gromacs/OpenMM.

I had error with GBSA. I sent the file .tpr to Mark Friedrichs

Thanks you very much.