<t><br/> Dear openmm developers,<br/> I'm using OpenMM with the implicit solvent.<br/> I compared the AMBER implementation with OpenMM, I guess I found a discrepancy: in Amber the nonpolar term is calculated multipling the SAS with a surface tension factor:<br/> Enp = surften*SA. The default value f...

Dear OpenMM developers,
do you plan to publish a guide describing how to extend cuda platform of the OpenMM library?
I found that the guide you published on the OpenMM website documents only the OpenCL platform, but I'm interested in cuda.

I have a stupid question.
What does mean CDLJ in the name of the non-bonded energy kernel name?
For example kCalculateCDLJObcGbsa ?

OK..I will try!!!
Thank you all for the help.
I will report the results

<t>I am trying to modify the source code to add the salt effect. I'have extracted from AMBER user manual the way to change the actual implementation. The problem is that I'm unable to locate the source file to modify. The best candidate is Forces.cu but I don't understant what is the use of files kC...

Thanks John.

In your opinion, from the performance point of view, is better hacking the code or using the CustomGBForce?

Dear OpenMM,
when I run implicit solvent MD, is there any way to account for salt concentration?

<t>Dear Esben,<br/> I found the same difference of performance. I discovered that the problem is the algorithm used for electrostatic computation. The published data refers to simulations performed used Reaction field that is 15x-20x faster in GPU implementation. PME is slower, and the simulation th...

<t>Dear openmm developers, <br/> i'm attempting to replicate on a 9800 gx2 nvidia graphic card the published benchmark (Eastman P. and Pande V., J.Comput Chem 2009).<br/> I think I've used the right parameters but i obtain only a poor 2.5x speed increment. Since i'm asking if you could send me the i...