Re: [gmx-users] Gromacs build error

pcoming new 4.0 version (which i'm beta testing) builds fine. No benchmark results yet though. -- Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden Internet: a...@hpc2n.umu.se Phone: +46 90 7866134 Fax: +46 90 7866126 Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se -- g

Re: [gmx-users] Re: 1. Need small well known QM/MM example (Ake Sandgren)

mmm input files for a QM/MM simulation. Ok. Do you have the outputs from a known good run of them too to compare with? And I would also like a set of instructions on how run this since I'm not a real Gromacs user and would easily make mistakes. (Just a sysadmin trying to get things to work

[gmx-users] Need small well known QM/MM example

Hi! I need a small QM/MM gromacs input data with a well known result (and preferably the output too) to compare to the gromacs/gamess-uk setup i'm testing. Does anyone have something i can use? -- Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden Internet: a...@hpc2n.umu.se