<t>Hello,<br/> <br/> I was wondering how I can tell OpenMM to specifically use OpenCL rather than CIDA?<br/> I know if I want to use CUDA I should use the following command:<br/> getPlatformByName("Cuda")<br/> however I am not sure if I should use the same command and if so what I should use instead...

<t>Hello Peter,<br/> <br/> Here are the lines of code that I have used for my simulations. I would appreciate if you let me know whether they are correct or not?<br/> <br/> Thank you,<br/> Kasra.<br/> <br/> omm->system = new OpenMM::System();<br/> Vec3 X = OpenMM::Vec3(32.49,0.0,0.0);<br/> Vec3 Y = ...

Hello,

I was wondering how I can setup a system with periodic boundary conditions along all directions.
I would appreciate if you explain it with example.


With best regards,
Kasra.

<t>Hello Peter,<br/> <br/> I am using the CUDA platform which is about 40 times faster than the reference platform.<br/> I am also using Tesla C1060 cards.<br/> <br/> I am using a modified version of NaCl program. I can e-mail it to you if you would liked to.<br/> <br/> Thank you very much,<br/> Kas...

<t>Hello,<br/> <br/> I am using openmm customforce and tesla c1060.<br/> I am simulating about 8000 atoms and with integration time of 1 fs. Since the current integrator does not allow to fix some of the atoms, I have to change the velocity of the atoms at every integration step using setvelocities ...

<t>Hello,<br/> <br/> I am simulating pulling of a nanowire using OpenMM. Currently for pulling a set of atoms I will change the velocity of a set of atoms that are at the extreme ends of the nanowire. However, this will cause the nanowire to break at a place close to the extreme ends of the nanowire...

<t>Thanks John. I have already implemented that Buckingham code using custom force and coulomb force. <br/> My main question is on implementation of Core-Shell model. In this case I have to model the nucleus as a massive particle and electron electron as a massless shell which interacts with the cor...

Here is the title for the paper:

Piezoelectric constants for ZnO calculated using classical polarizable core–shell potentials

doi: 10.1088/0957-4484/21/44/445707

regards,
Kasra.

Hello,

I wondered to know if I can implement core-shell inter-atomic potential using OpenMM?

regards,
Kasra.

Dear Peter

In my case I am pooling atoms by changing their velocities. Therefore, I do not know exactly the force that should be applied to the atoms to prevent them from moving. So I am not sure if I can the CustomExternalForce.

regards,
Kasra.