[gmx-users] shake and settle

Mark Abraham mark.abraham at anu.edu.au
Sat May 22 13:28:42 CEST 2010

----- Original Message -----
From: subarna thakur <thakur.subarna at yahoo.co.in>
Date: Saturday, May 22, 2010 19:23
Subject: [gmx-users] shake and settle
To: gmx-users at gromacs.org


> Hi gmx user
> I want to use shake algorithm for bonds within protein and settle algorithm for the bonds of the water. How do I specify two different constraints algorithm in pr.mdp file?
>  > Subarna Thakur

[ settles ] in your water .itp file chooses settle. You can choose LINCS or SHAKE in the .mdp file.


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