[gmx-users] SETTLE and LINCS

Andres Ortega og_andres15 at hotmail.com
Sun Mar 9 00:09:28 CET 2014

Hi Dear Gromacs Users, i have read different post, of how to use settle for
water and other constrain algorithm like shake or lincs for non-water bond,
this can be use by adding 





In old post, some of you said, that Flexible model should be use only for EM
, and not for MD, so how is the correct way to use settle in MD simulations?
or in the topol.top or water.itp put [constraints] ? 

Thanks in advances for the help


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