[AMBER-Developers] Job opening for AMBER developer.

From: Christian Schafmeister <drschafmeister.gmail.com>
Date: Tue, 3 Sep 2019 13:30:03 -0400

Hi folks,

We have a job opening coming up for an AMBER developer with C++ experience.
It's in the Philadelphia area. Please pass this on to anyone you think
might be interested. Submit resume's/CV's to job10733.thirdlaw.tech

ThirdLaw LLC is looking for a programmer with computational
chemistry/Amber experience
to help us develop the open-source Cando system.

September 2019

Cando is a new programming environment for developing computational
chemistry software

that provides user interfaces via Jupyter Notebooks and an emulation of the
Leap software (as included in Amber). Cando is designed to develop
cloud-based solutions for computational chemistry including carrying out
complex free-energy perturbation calculations and applying machine learning
to the problems of molecular design. Cando provides backends that drive
molecular dynamics packages, including Amber. As an example, we are
currently implementing and validating various approaches to free
energy perturbation.
The candidate is expected to work on this.

The chemical libraries are written in C++ with a high speed, compiled
scripting language (Common Lisp). We do not require specific knowledge of
Common Lisp - from our experience, the kind of programmer we are looking for
 can pick it up quickly. The Common Lisp scripting language allows us to
develop computational chemistry applications more rapidly than other
software approaches. Python experience or any other scripting language
experience will suffice. We have a Python binding library and auxiliary
Python code, especially in the Jupyter Notebooks and in customer-facing
systems for those who already have Python systems.

Apart from the chemistry these are must-haves:

- experience in programming C++

- you need to be comfortable editing files and using the command-line

  on a Unix-like system, and script this. You need to be able to do

  this without graphical file managers and graphical IDEs.

  You must be able to work over ssh

- all of our employees are required to have an understanding of computer

  security at levels such as "what can you do with 2-key

  cryptography", key management agents (such as ssh-agent), encrypting

  your own laptop etc.

You would be a very early employee and there is lots of opportunities to
learn and do different things.

Additional programming activities include:

To execute those computation jobs for molecular dynamics packages we have a
compute job distribution system for. It is a from-scratch implementation
with an emphasis on security, on parallelism with minimal overhead, and on
robustness against faults such as machines going away (that enables the use
of cheap spot instances from cloud providers). Being able to work on this
system is not a requirement for the job at hand, but experience in this
field would be an advantage.

Useful computer skills:

- build systems

- mixed-language programming

- "cloud computing" such as the cost models and allocation pricing


- operating system knowledge such as comfortably operate existing disk

  images for both physical and cloud computers, package managers etc

ThirdLaw LLC is committed to equal opportunity. Applications from groups
so far underrepresented in programming are encouraged.

ThirdLaw LLC is a cooperation of Christian Schafmeister and Martin
Cracauer, partnering with faculty at Temple University including Vincent
Voelz’ lab and Vincenzo Carnevale’s group, and supported by a grant from
the US department of energy.

The position is in Philadelphia, PA. Remote work or partially remote work
would depend on the candidate's history. This position would be
financially supported by a federal grant, so we require US citizenship or a
green card, and work has to be done inside the U.S.

More information is available at: http://www.thirdlaw.tech/

Cando can be found at: https://github.com/cando-developers/cando

Interested applicants should submit a resume to: job10733.thirdlaw.tech
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Received on Tue Sep 03 2019 - 11:00:01 PDT
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