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. Author manuscript; available in PMC: 2010 Apr 30.
Published in final edited form as: J Comput Chem. 2009 Apr 30;30(6):864–872. doi: 10.1002/jcc.21209

Table 3.

Energy Drift per Degree of Freedom (kT/ns/dof).

Constraints Nvidia ATI
None 0.0054 0.0178
H-bonds (SHAKE tolerance 10−4) 0.0611 0.1031
H-bonds (SHAKE tolerance 10−5) 0.0220 0.0541
H-bonds (SHAKE tolerance 10−6) 0.0060 0.0558

All simulations were 1 ns in length and used a time step of 1 fs.

ATI: Radeon HD 4870 GPU.

Nvidia: GeForce GTX 280 GPU.