[gmx-users] using SETTLE for constraints

Dmitri Dubov ddubov at ngs.ru
Mon Sep 7 10:00:10 CEST 2009

Dear GMX'ers,

I am confused with some basic questions about using SETTLE constraining algorithm in gromacs. 

1) This solution of SHAKE is used, particularly, for spc water. So spc.itp file contains the [ settles ] section, and there is no another [ constraints ] within it. But the parameter "constraint-algorithm" in /water/grompp.mdp (see the gromacs native tutorial for spc water simulation) is set to "Lincs". What is the REAL treatment of water constraints in this case?

2) From manual the run parameter "constraint-algorithm" has only two (LINCS or SHAKE) alternatives. How can I specify the SETTLE using?
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