dimer

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Advanced ASE Transition State Tools for ABACUS and Deep-Potential

abacus tst ase neb dimer sella

Generic IOT platform for Home Automation based on ESP8266/ESP32

Long-timescale atomic dynamics: saddle search, NEB, OCI-NEB, and adaptive kinetic Monte Carlo.

This repository provides scripts to generate vibrational displacement modes for DIMER transition state (TS) searches in crystalline structures.

zeolites catalysis dimer transitionstate

This program converts PDB to FASTA sequence and maps pdb's mutation position to fasta's position.

proteins fasta ppi missense-mutations dimer

Scripts to faciliate programmatic dimer and cluster generation with CLUSTERGEN

python clustering cluster crystallography gaussian cif adf xyz dimer clustergen

C library for SAXS calculation using Fast Manifold Fourier Transform with MPI support

proteins fft saxs dimer fmft

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