[gmx-users] Dockerfile to use gromacs/gromacs in DockerHub?

fernando fuentes de la parra fernando at hypernetlabs.io
Wed Apr 8 20:05:29 CEST 2020


Hi all! My name is Fernando Fuentes and I am working on a project to try to
run this simple gmx example
<https://t.sidekickopen80.com/s1t/c/5/f18dQhb0S7lM8dDMPbW2n0x6l2B9nMJN7t5XWPfhMynW4XHzV-5vwq74W56dPqn3v3GWR102?te=W3R5hFj4cm2zwW3HbfKg3JFvN1W43QJhh1JxwY5W1Lwv934kCBw8W43SMZw49Rd6fW43yxrz3W1sqlW2314pL2r3zDPW4cL-532Tt4fRW4kpPRm2KBjlFW2kcjnC2ffmsyf49M8XD04&si=8000000001553923&pi=8932b9e8-5556-42bb-8f43-19b043939c02>
in a container in a remote computer using galileoapp.io
<https://t.sidekickopen80.com/s1t/c/5/f18dQhb0S7lM8dDMPbW2n0x6l2B9nMJN7t5XWPfhMynW4XHzV-5vwq74W56dPqn3v3GWR102?te=W3R5hFj4cm2zwW3N-Rq53ZVd4DW45SVDh43nnmfW3_SGQ23K2zVh348Z2&si=8000000001553923&pi=8932b9e8-5556-42bb-8f43-19b043939c02>.
In the folder attached a Dockerfile I produced to try to have it be
compatible with the image at https://hub.docker.com/r/gromacs/gromacs.

I failed, so I was wondering if anyone had a Dockerfile that works with
that simulator image or could provide some guidance. Or could point me to
someone who knows about this.
I'm a rookie but a fast learner = ) I *thank you so much* for your help.
Fernando
+18147778447


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