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. Author manuscript; available in PMC: 2011 Mar 4.
Published in final edited form as: J Phys Chem B. 2010 Mar 4;114(8):2549–2564. doi: 10.1021/jp910674d

Table 7.

Timings for the space group PME implementation of AMOEBA on a 3Ghz 8 core MacPro workstation

Number of Atoms Time (sec)
PDB ID Space Group Asymmetric Unit Unit Cell Expand to P1 Native
1WQY P3221 5370 895 0.3 0.1
3DAI P6522 31752 2646 2.2 0.5
2J00 P212121 1954100 488525 - 72.4

The self-consistent field was converged to 0.01 RMS Debye. Expansion to P1 for the ribosome system (2J00) was not attempted due to limited RAM.