Hi everyone, does anyone know how to get extra insight from A. energy minimization B. reading pdb I'm using a protonated and optimized protein with a script created based on Robert's app http://builder.openmm.org/ the problem is that everything explodes shortly after I start relaxation run following...

Thanks for your recommendation, Peter! checking existence of libOpenMMPME.so really helped I had to add --enable-shared flag to fftw compilation to generated dynamic libraries. Then it worked with precompiled libraries. However I realized that I have problem creating a Makefile with ccmake. It doesn...

I have a related question/problem on the CPU Platform with FFT library If I run benchmark.py with PME-2fs I'm getting very bad timing compared to benchmark (only for this test). my_test/benchmark implicit, 2 fs 12.6/ 6.1 explicit-rf, 2 fs 14.6/ 14.6 pme 2 fs 1.6 / 10.5 I installed a local copy of FF...

Anton,
did you figure out what was the problem?
Did you use pre-compiled binaries or build them yourself?