[gmx-users] Heme topology

We have a heme for which PRODRG does not generate the topology file, as Fe atom is not supported. Is there an alternative for generating topology file for Heme molecule? Thanks and Regards, Raghu -- Gromacs Users mailing list * Please search the archive at

[gmx-users] mdrun GPU

Hi, I have been reading this ( http://manual.gromacs.org/documentation/5.1/user-guide/mdrun-performance.html) and trying to run mdrun in a GPU based system. Unfortunately, I don't understand what the error is and how to troubleshoot it. Copy pasted below is the output I got for gmx mdrun. I tried

[gmx-users] Gromacs installation FTP issue

Hi Everyone, I am trying to install the latest version of Gromacs. Before, I mention the real question I have to let you know that our system admin has diabled FTP downloads. (Don't ask me why, but all FTP usages in the campus are banned) So, thanks to a Chrome extension I was able to download

Re: [gmx-users] Gromacs installation FTP issue

Hi, I was able to troubleshoot it and install Gromacs successfully, by pointing the installation dir of regression tests. cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_PATH=/home/ bi/Desktop/gromacs-5.1.2/build/regressiontests-5.1.2 Thanks On Wed, Feb 10, 2016 at 10:28 AM, Ragothaman