[gmx-users] Changing constraints algorithm.

Dawid das addiw7 at googlemail.com
Wed Oct 8 13:24:04 CEST 2014


Dear gromacs experts,

Is it allowed to change constraints algorithm (e.g. from LINCS to SHAKE)
during
MD simulation? Let's say that simulation crashes because LINCS constraints
are
not satisfied. Can I go from LINCS to shake in the middle of simulation and
restart calculations from the previous point?

Best wishes,

Dawid Grabarek


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