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?
Regards,
Dmitri
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