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Gromacs Jobs (NOW HIRING)

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Computational Chemist

San Francisco, CA · On-site

AMBER, GROMACS, OpenMM, PLUMED, Schrödinger, OpenEye) * Strong background in cheminformatics: molecular fingerprints, QSAR/QSPR, property prediction, scaffold analysis, cheminformatics libraries (e ...

1910

Computational Theoretical Chemist I

Boston, MA

Extensive experience in using and troubleshooting software tools for QC calculations (e.g., ORCA, xTB, CREST, etc.), MD simulations (e.g., GROMACS, OpenMM, etc.), Drug Design Development Packages (e ...

1910

Computational Theoretical Chemist II

Boston, MA · On-site

Extensive experience in using and troubleshooting software tools for QC calculations (e.g., ORCA, xTB, CREST, etc.), MD simulations (e.g., GROMACS, OpenMM, etc.), Drug Design Development Packages (e ...

Chemify Ltd

Staff CADD Scientist

San Francisco, CA · On-site +1

MOE, PyMOL, OpenMM / GROMACS / AMBER). * Familiarity with core drug discovery and medicinal chemistry principles - translating diverse assay readouts into design hypotheses - and a clear ...

1910

Computational Theoretical Chemist I

Boston, MA · On-site

Extensive experience in using and troubleshooting software tools for QC calculations (e.g., ORCA, xTB, CREST, etc.), MD simulations (e.g., GROMACS, OpenMM, etc.), Drug Design Development Packages (e ...

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1910

Computational Theoretical Chemist III

Boston, MA · On-site

Extensive experience in using and troubleshooting software tools for QC calculations (e.g., ORCA, xTB, CREST, etc.), MD simulations (e.g., GROMACS, OpenMM, etc.), Drug Design Development Packages (e ...

1910

Computational Theoretical Chemist III

Boston, MA · On-site

Extensive experience in using and troubleshooting software tools for QC calculations (e.g., ORCA, xTB, CREST, etc.), MD simulations (e.g., GROMACS, OpenMM, etc.), Drug Design Development Packages (e ...

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Gromacs information

What are the key skills and qualifications needed to thrive as a Gromacs Computational Chemist, and why are they important?

To excel as a Gromacs Computational Chemist, a strong background in molecular dynamics, chemistry, or biophysics, typically with an advanced degree, is essential. Proficiency with the Gromacs software suite, scripting languages (such as Python or Bash), and familiarity with Linux-based systems are commonly required. Attention to detail, analytical thinking, and effective communication are crucial soft skills for interpreting simulation results and collaborating with research teams. These competencies ensure accurate molecular simulations, meaningful data interpretation, and successful scientific outcomes.

What are some typical challenges faced by professionals using GROMACS in molecular dynamics simulations?

Professionals using GROMACS often encounter challenges such as optimizing simulation parameters for accuracy and performance, managing large datasets, and troubleshooting errors related to software compatibility or input files. Additionally, ensuring reproducibility and interpreting complex simulation results can require collaboration with other computational chemists or domain experts. Regularly updating skills and staying current with new GROMACS features is also important for efficiency and best practices.

What is the difference between Gromacs vs Molecular Dynamics Software Engineer?

AspectGromacsMolecular Dynamics Software Engineer
CredentialsKnowledge of molecular dynamics, computational chemistry, and LinuxDegree in chemistry, physics, or related field; experience with molecular simulation tools
Work EnvironmentResearch labs, academic institutions, or software development teamsResearch institutions, biotech companies, or pharmaceutical firms
Industry UsagePrimarily used for molecular dynamics simulations in biochemistry and biophysicsDevelops or applies molecular dynamics software for scientific research and drug discovery

Gromacs is a specialized open-source software for molecular dynamics simulations, focusing on performance and accuracy. A Molecular Dynamics Software Engineer designs, develops, or maintains such software, often requiring broader programming skills and software engineering expertise. While Gromacs users run simulations, Molecular Dynamics Software Engineers create and improve the tools used for these simulations.

What is Gromacs?

Gromacs is an open-source software package primarily designed for molecular dynamics simulations of proteins, lipids, and nucleic acids. It is widely used in computational chemistry and biophysics to model the movements of atoms and molecules over time. Gromacs is known for its high performance, flexibility, and ability to run efficiently on a range of hardware, from laptops to supercomputers. Researchers use Gromacs to study molecular interactions, protein folding, and drug design, among other applications.
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Infographic showing various Gromacs job openings in the United States as of June 2026, with employment types broken down into 100% Full Time. Highlights an 82% In-person, and 18% Remote job distribution.

Chemist with Python Proficiency - AI Trainer

Kake Group

Austin, TX • Remote

$51.50 - $71/hr

Contractor

Posted 14 days ago

Job description

We're building a talent pool of Chemistry professionals with Python proficiency to contribute to project-based AI development initiatives, focused on evaluating and enhancing frontier AI models.

Designed for chemistry specialists who enjoy deep technical problem-solving, this pipeline role is for those looking to apply their computational expertise to evaluate and push the boundaries of frontier AI models, relying on domain-specific tools such as GROMACS, PySCF, ORCA, Quantum ESPRESSO, or AutoDock Vina, with verifiable, code-graded answers run inside isolated Linux environments.

Key Responsibilities

  • Identify an appropriate computational chemistry package and build problems whose solution genuinely hinges on that tool's core capabilities, whether force fields, integrators, electronic-structure methods, basis sets, or pseudopotential workflows.
  • Develop full Python solutions for each problem, providing all necessary input files, molecular geometries, and crystal structure definitions as required.
  • Establish the correct numerical output and define how close the AI model needs to get, using tolerance values appropriate to the chemical context.
  • Run the problem against the AI model across multiple parallel attempts, analyzing where it succeeds or falls short, and adjusting difficulty until the pass rate falls between 10% and 30%.
  • Tune molecular geometries, basis sets, and convergence thresholds iteratively, building an understanding of how the model navigates complex simulation environments.
  • Hand off completed tasks to a senior reviewer in your subfield and refine based on their feedback before final submission.

Core Requirements

  • Academic background in Chemistry or a closely related field.
  • At least 2 years of hands-on experience in chemistry research, applied work, or teaching.
  • Solid Python skills, applied to writing and validating computational solutions.
  • Capacity to build problems that cannot be solved without specialized computational chemistry software.
  • Excellent written and verbal communication skills in English.
  • Ability to work independently in a remote, fast-paced environment.

Nice-to-Have

  • Working knowledge of one or more domain-specific computational chemistry tools, including but not limited to GROMACS, LAMMPS, PySCF, ORCA, xtb, CREST, Quantum ESPRESSO, phonopy, pymatgen, AutoDock Vina, or GNINA, or a demonstrated ability to get up to speed independently.
  • Prior exposure to how frontier AI models approach complex simulation tasks.
  • Knowledge spanning more than one chemistry domain, such as molecular dynamics, quantum chemistry, or molecular docking.
  • Familiarity with containerized or sandboxed Linux execution environments.

Please Note: Due to the high volume of applications, only shortlisted candidates will be contacted.

We may use artificial intelligence (AI) tools to support parts of the hiring process, such as reviewing applications, analyzing resumes, or assessing responses and identifying potential inconsistencies or verification signals in application materials based on available information. These tools assist our recruitment team but do not replace human judgment. Final hiring decisions are ultimately made by humans. If you would like more information about how your data is processed, please contact us.