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Thursday, 09 March 2006 |
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GROMACS 3.3.1 is being readied for high-throughput molecular dynamics (HTMD) with new options to genbox and genion. The genbox program that will typically fill a computational box with solvent now has an option to speciify the maximum number of solvent molecules which should facilitate doing the same simulation many times, i.e. with different force fields or from different starting structures. In genion one can now choose to add ions at a given concentration and/or to neutralize the system.
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