Hi Peter, I am running CHARMM through our CHARMM/OpenMM interface on a Macbook Pro w/ NVIDIA GeForce GT 650M 1024 MB card. I have the cuda_5.0.36_macos.pkg installed and try with both gfortran (GNU Fortran (GCC) 4.6.2) and ifort (IFORT 11.1 20100401). Both work on reference platform but throw a floa...

Hi All,

Has anyone had success in running any applications using OpenMM on Mac OSX 10.8? I do not seem to be able to do so. I understand from the earlier message that OpenCL will not work, but I cannot get Cuda to work either.

I have recently run into some problems that I would like some advice on fixing. These have to do with implementing NBFIXes from the CHARMM force field in the CHARMM/OpenMM interface. In particular, the NBFIXes specify a special set of LJ epsilon and sigma to be used for a specific pair of atoms but ...

Thanks Peter, think I got it.

Does anyone have experience or examples in how one might specify particular pairs of atoms to interact with specific Lennard-Jones parameters. For example, I would like to specify a "general" non-bonded set of parameters (charge, LJ epsilon and sigma) as the "default" interaction for atoms and then ...