We are very pleased to announce that OpenMM 5.2 is now available for download. This is a major release with lots of new features. Here are some of the most important ones. There is a new plugin for simulating Drude oscillators. It includes all the forces required to model them, as well as two differ...

Thanks! I've just checked in a fix for the reference platform.

I can't reproduce your problem with the CUDA platform. It works fine for me. Perhaps there's something else in your System that's causing the problem? For example, are you using any Forces that are defined by plugins?

Peter

It turns out Simbody (one of our other projects) is already bundling a 64 bit pthreads library for Windows. You can get it from https://github.com/simbody/simbody/tree ... ws/lib_x64.

Peter

The problem is that PDB files only get to store one set of box dimensions for the whole file. It isn't allowed to be different for each model (unlike DCD, which stores one set of box dimensions per frame). So PDBFile.writeHeader() writes the box dimensions stored in the Topology, not the ones from a...

error LNK2019: unresolved external symbol __imp_pthread_mutex_unlock referenced in function We use pthreads as our threading API. It's built into Linux and Mac OS, but on Windows we need to bundle a separate library (http://www.sourceware.org/pthreads-win32/) that implements it. And it's a 32 bit l...

What if you change it to

#ifdef _WIN32

Note the underscore I've added in front of the symbol. Based on a quick web search, it looks like that should be defined whether you're compiling in 32 or 64 bit mode. Does that work?

Peter

Hi Kevin,

We implement it in leapfrog form. So when you call getVelocities() on a State object, those are half-step velocities.

Peter

For C++, binary compatibility between Visual Studio versions is embarrassingly bad. To really be sure it will work, you need to compile everything in the exact same version of Visual Studio. For example, code compiled with Visual Studio Express is often not binary compatible with code compiled with ...

Sorry, I missed that you were using Windows. That changes things a bit. Can you launch a python interpreter directly? Now type the following into it: from simtk.openmm import * print Platform.getDefaultPluginsDirectory() Does the path it prints match where you have OpenMM installed? Next try: Platfo...

Hi Mike, It looks like it isn't loading the plugins. There are several possible reasons for that. Did you install somewhere other than the default location (/usr/local/openmm)? If so, you need to set the OPENMM_PLUGIN_DIR environment variable to point to the plugin directory (openmm/lib/plugins). Ot...