iAmoeba and OpenMM

[Esteban Meneses]

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.

[Lee-Ping Wang]

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

[Esteban Meneses]

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

[Lee-Ping Wang]

Hi Esteban,

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

Thanks,

- Lee-Ping