simtk.org

Hi.
I am new to OpenMM. I have 2 questions:
1) How do I build the iAmoeba force field?
2) Is it possible to run iAmoeba on the OpenCL platform? Or, is there any CUDA-specific code in iAmoeba source?
Thanks.

Hi Esteban,

1) Use the iamoeba.xml file when creating your ForceField object. When creating the System object, make sure to set polarization="direct".

2) iAMOEBA is not implemented on the OpenCL platform. The platforms that implement this interaction are Reference and CUDA.

Let me know if this helps.

Thanks,

- Lee-Ping

Thanks for your answers, Lee-Ping.
One more thing. Where are the instructions to compile OpenMM from the source?

Hi Esteban,

The instructions are in the user manual, under the chapter "Compiling OpenMM from source code."

Thanks,

- Lee-Ping