@article{
 title = {Mass and step length optimization for the calculation of equilibrium properties by molecular dynamics simulation},
 type = {article},
 year = {1990},
 volume = {166},
 id = {ce830c1b-8971-33a5-899a-e06ce49ab027},
 created = {2018-06-08T17:39:27.401Z},
 file_attached = {false},
 profile_id = {0633c91d-b6d5-3fcd-9fa3-6021f99f2c58},
 last_modified = {2018-06-08T17:39:27.401Z},
 read = {false},
 starred = {false},
 authored = {true},
 confirmed = {false},
 hidden = {false},
 private_publication = {false},
 abstract = {The effectiveness of combining an assumed hydrogen mass of 10 amu with large step lengths of up to 10 fs in molecular dynamics calculations of equilibrium properties of pure water is investigated. Results are evaluated with respect to simulations featuring an H mass of 1 amu and time step of 2 fs. Although the increased mass reduces the rate of sampling of configurations somewhat, this method allows a significant reduction in the computer time needed to calculate structural and thermodynamic properties. © 1990.},
 bibtype = {article},
 author = {Pomès, R. and McCammon, J.A.},
 doi = {10.1016/0009-2614(90)85055-H},
 journal = {Chemical Physics Letters},
 number = {4}
}

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