computational-chemistry MCP servers

3 tagged computational-chemistry, measured the same way as everything else here.

molecules

01

laszlopere/mcp-molecules

MCP server Claude CodeCodexCursor +2

MCP server "molecules" as configured in laszlopere/mcp-molecules. Launched with mcp-molecules.

not rated 1 1mo ago A tokens not measured GPL-3.0

gromacs-mcp

02

Alierkn/gromacs-mcp

MCP server Claude CodeCodexCursor +2

Model Context Protocol server that drives a local GROMACS installation — build, solvate, ionize, run simulations in the background, and analyse trajectories from any MCP client. Runs locally from the gromacs-mcp Python package.

not rated 1 +1 2mo ago A tokens not measured original MIT

vmd-hydrate-mcp

03

wjgoarxiv/vmd-hydrate-mcp

MCP server Claude CodeCodexCursor +2

An MCP server that drives VMD for GROMACS/LAMMPS trajectory analysis, scripted rendering, and clathrate-hydrate cage science (H-bond networks, F3/F4 order parameters). Runs locally from the vmd-hydrate-mcp Python package.

not rated 0 2mo ago A tokens not measured original MIT