[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)
MD simulation? Let's say that simulation crashes because LINCS constraints
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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