Re: [gmx-users] lifetime of hydrogen bond

Den 2020-01-02 kl. 07:47, skrev sp...@iacs.res.in: Dear all I want to calculate the hydrogen bond lifetime of a dynamic hydrogen bond which stays for say 10 ns (as I have saved the trajectory with 10 ps interval).  I am trying to calculate the lifetime of this hydrogen bond by gmx hbond

[gmx-users] lifetime of hydrogen bond

Dear all I want to calculate the hydrogen bond lifetime of a dynamic hydrogen bond which stays for say 10 ns (as I have saved the trajectory with 10 ps interval).  I am trying to calculate the lifetime of this hydrogen bond by gmx hbond command gmx hbond -f traj_nopbc.trr -s md.tpr -n

Re: [gmx-users] Need help with installation of Gromacs-2019.3 with Intell compilers

Dear Rajib, Originally I have made too many irreversible changes to my ubuntu trying to fit requirements, including nvidia cuda and openMPI. Hence segmentation fault and system started crushing in general. Since then I re-installed Ununtu, Intel drivers and libraries, newest version of cmake.

[gmx-users] GROMACS 2020 official release

Hello GROMACS users! The official release of GROMACS 2020 is now available. What new things can you expect? Please see the release notes highlights at http://manual.gromacs.org/2020/release-notes/index.html. You can find the code, manual, release notes, installation instructions and test suite