[gmx-users] au-protein simulation, water constraint_algorithm
fr_750 at yahoo.com
Sat Jan 19 16:46:07 CET 2013
In GOLP paper is written: Water molecules were kept rigid with the SETTLE algorithm,
but in its commented md.mdp file is written
;GOLP has been tested with lincs only
constraint = none
constraint_algorithm = lincs
according to manual, SETTLE can be selected in the topology, means that with the above settings in md.mdp file, should I add
[ settles ]
; OW funct doh dhh
1 1 0.1 0.16333
in .top file?
Are these settings correct?
If that is the constraint = none, constraint_algorithm = lincs applies?
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