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. Author manuscript; available in PMC: 2020 Mar 6.
Published in final edited form as: IBM J Res Dev. 2018 Dec 21;62(6):4:1–4:9. doi: 10.1147/jrd.2018.2888986

Table 1:

NAMD breakdown of the computational effort on CPU

Non-bonded forces, short-range cutoff 90%
Long-range electrostatics, gridded (e.g. PME) 5%
Bonded forces (bonds, angles, etc.) 2%
Correction for excluded interactions 2%
Integration, constraints, thermostat, barostat 1%