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.
iAmoeba and OpenMM
- Lee-Ping Wang
- Posts: 102
- Joined: Sun Jun 19, 2011 5:14 pm
Re: iAmoeba and OpenMM
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
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
- Posts: 4
- Joined: Tue Oct 07, 2014 11:42 am
Re: iAmoeba and OpenMM
Thanks for your answers, Lee-Ping.
One more thing. Where are the instructions to compile OpenMM from the source?
One more thing. Where are the instructions to compile OpenMM from the source?
- Lee-Ping Wang
- Posts: 102
- Joined: Sun Jun 19, 2011 5:14 pm
Re: iAmoeba and OpenMM
Hi Esteban,
The instructions are in the user manual, under the chapter "Compiling OpenMM from source code."
Thanks,
- Lee-Ping
The instructions are in the user manual, under the chapter "Compiling OpenMM from source code."
Thanks,
- Lee-Ping