<t>Hi again,<br/> sorry by the delay, the new mdrun and grompp that you provided me worked for a standard gromacs installation on my system. Now I have some problems related to strange outs on the logs, I believe they are FF related, md runs only for short times but trajectories appears to be messed...

<t>Last minute update:<br/> <br/> Ok, the last problem reported with the home-compiled mdrun_openmm was a mistake, the real problem was that I forget to include the cuda library path on LD_LIBRARY_PATH, with this last correction the home-compiled executable ran flawlessly. However the precompiled md...

<t>Hi again.<br/> --Sorry by the spell mistyping made previously for Zephyr--<br/> <br/> Well I am making some advances on this, I decided to merge Gromacs-openmm sources to gromacs 4.0.3 ones and rebuild the whole thing using the openmm headers. After some trial and error I get the whole source com...

<r>Thanks by your quick response,<br/> <br/> Ok my problem is as follows:<br/> ** Platform: Linux, 32-bits, Gromacs 4.0.3, Ubuntu 8.10, gcc 4.3.2, kernel: 2.6.27-11-generic.<br/> ** CUDA working with several tests of the SDK on an NVIDIA 8800GT.<br/> **Library and bin paths already “correctly” defin...

<t>Hi, I am having several troubles and doubts regarding to run md simulations on the actuall release of Gromacs-openmm (preview2). I think it could be very useful/clarifying if you guys give us a sample file with a sample starting structure and a mdp (better if it haves some kind of temperature cou...