Avant-garde Materials Simulation

Developer: energy server library for ab-initio grade force fields


Avant-garde Materials Simulation is the world-leading provider of software for organic Crystal Structure Prediction (CSP). We have successfully competed in the last three CSP blind tests and intend to pioneer other areas of predictive materials modelling. We rapidly deploy new technology to some of the leading pharmaceutical companies. We put the principles of sustainable development into practice and offer an industrial working environment with an academic touch. We are a multi-cultural team that develops software for a global market.

Our offices are located in Freiburg, Germany, on the border of the Black Forest. The city has a rich student life with a variety of places to chill-out and to have a good time. The residential areas offer green, calm neighbourhoods that are ideal for families with children and healthy lifestyles. Close to France and Switzerland, the Black Forest is one of Germany´s most touristic regions known for the beauty of its lakes and landscapes. In winter the region offers good opportunities for alpine and cross-country skiing.


AMS´GRACE software has a module called Force Field Factory for the fully automated generation of tailor-made force field fitted from scratch to ab-initio reference data. You will make the force fields generated by Force Field Factory available to third-party applications by the development of a serial and a parallel energy server library. You mission will include the implementation of the COSMO approximation in zero, two and three dimensions as well as 2D and 3D Ewald summation. Your work will contribute to internal projects aiming at the generation of highly-accurate force field for ionic liquids and at the generation of software to predict crystal morphology and crystal nucleation. You will participate in scientific publications.

The position will be initially open for 36 months with the intention to make it permanent thereafter. You will report to Dr. Marcus Neumann, the founder and director of Avant-garde Materials Simulation.

Starting date: ideally 01.12.2017, at the latest 15.01.2018.


• PhD in physics, chemistry, computer science, or a related field
• Very strong molecular modelling background
• High performance computing experience, and familiarity with various molecular modelling software tools

Hard skills

• You are familiar with object oriented and template programming in C++
• You are familiar with writing parallel MPI programs
• You are familiar with running calculations on HPC clusters
• You have good math skills in linear algrebra and analysis
• You have a strong molecular modelling background
• You have experience with using ab initio calculations, force fields or both
• You are fluent in written and spoken English

Soft skills

• You are committed to reduce the carbon footprint at work and care about Ethics in Business
• You are a team-player
• Can-do attitude
• You readily accept guidance by senior colleagues
• You are rigorous, precise and solution-oriented
• You can execute complex sub-projects independently
• You are pragmatic and willing to accept the constraints of a historically grown code
• You have a genuine interest in the development of efficient computer algorithms
• Intercultural awareness: our customers and teams come from all over the world. Thus it
is important to be able to adapt to different mentalities and cultural contexts.

What we offer:
a work place where you are given the opportunity to shape your future

We are a small family business with short communication paths. The impact of your work is immediately visible and directly supports other team members. We aim to provide a professional environment in which people from all over the world at different stages of their lives can find the work-life balance that suits them. Because we care about our employees, our customers´needs, scientific progress and the planet, working at AMS does have a meaning.
• Flexible work time management around core hours
• Part-time work for some of the positions
• Training for job specific topics as well as to grow your own potential
• yearly: 25 days paid leave + about 10 days public holidays
• Equal opportunity policy
• Help with settling in

Recruitment process

AMS is an equal opportunities recruiter and we welcome applications from all suitably skilled applicants, regardless of their race, sex, disabilities, religion/beliefs, sexual orientation or age.
• What matters most to us, beyond your skills and experience, is your mindset. Tell us more about your soft skills in your cover letter!
• Please fill in our Application Form, we take security very seriously and never open attachments from unknown sources. Let us know which position you are applying for: first copy and paste the job title into the field Letter of motivation, and then write the cover letter addressed to our HR and Communication Manager. Please indicate your earliest availability.
• We will first collect applications until the beginning of November, and then start to give you feedback via Email.
• Upon successful completion of a Skype interview, you will be invited to Freiburg for a series of interviews and tests with AMS staff.

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