<t>Hi all,<br/> <br/> It seems that OpenMM has a problem with data overflow, (or addressing). The running time files produced by gromacs, with a system of 3361 atoms, showed that, for double version, the running could last for like 20 steps and for single version, it would run several steps, maybe e...

<r><br/> Hi Peter, <br/> <br/> Thanks to all your diagnnoses and previous posts that the OpenMM and Gromacs are installed on our 64-bit Linux machine. Here is a summary of installation, hopefully it will be useful for other users.<br/> <br/> 1. Install Cuda-2.2 (following NVIDIA instructions)<br/> 2...

<t><br/> Hi Peter, <br/> <br/> You were right, I had OpenMM-PR2 installed in /usr/local/openmm, and I thought the new installation of PR3 would cover old files. However, the files of both versions were mixed. I deleted the /usr/local/openmm and re-installed OpenMM-PR3 (cd OpenMMPreview3-Source/src, ...

<t>Thanks for the tips. After automake and autoconf, there are some problems of linking. The OpenMM is installed in /usr/local/openmm. The following are messages at the end of "make" command:<br/> <br/> g++ -g -O2 -o mdrun glaasje.o gctio.o ionize.o do_gct.o repl_ex.o xutils.o md.o mdrun.o genalg.o ...

<t>Dear Peter,<br/> <br/> I also have the same problem of compiling Gromacs-4.0.5 with OpenMM on our 64-bit Linux machine. Currently the Gromacs-4.0.5 source is downloaded, and the revised files (from GromacsOpenmmPR3-Linux32/src) are copied to the corresponding directories. The following messages a...