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Friday, 04 January 2008 |
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Berk Hess has just published the details of the parallel constraint solver (P-LINCS) that is implemented in GROMACS 4.0, in conjunction with the new domain decomposition scheme. This is the first parallel constraint solver available in a software package for MD simulations, allowing the use of 4-5 fs time steps when combined with virtual sites. When only constraints on bonds involving hydrogen atoms are used, as implemented in most other packages, time steps should not be larger than 1 fs, and hence the P-LINCS algorithm gives GROMACS an increased competetive advantage over other packages.
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