<r>Thanks for the answer, in the tinker sources (ksolv.f) I have found extra params for F and Fe (with the H C N O P S already present in the md_openmm.cpp). It seems that the getObcScaleFactors() is crippled by the exit call only (even when the already assigned default 0.8 factor could be used). We...

Hi, I wonder what would be the scaling factor I have to add to the getObcScaleFactors() to allow calcium ions simulations. In fact, would it be the only modification necessary, or are there any other reasons why only so few elements are defined there?

thanks, JC

Read the forum please, it is already here.

<r>Hi,<br/> <br/> first you have to download cudpp from <URL url="http://gpgpu.org/developer/cudpp">http://gpgpu.org/developer/cudpp</URL>, then modify linux_build/common.mk to include -fPIC for all the compilers (nvcc,cxx,cc,link; for nvcc it is recommended to add also -Xcompiler), then compile it....

<t>Hi Peter,<br/> <br/> I managed to compile 64 bit versions of openmm(prev3)/cuda(2.2) as well as gromacs 4.0.5. Few not so difficult tricks were necessary, like recompilation of cudpp and cutil with -fPIC and using these libs instead of the 32 bit versions distributed with openmm.<br/> Mdrun_openm...