[gmx-users] CG angle distribution

Djurre de Jong-Bruinink djurredejong at yahoo.com
Mon Jun 3 21:12:01 CEST 2013

In my experience parametrizing with the Martini forcefield that works fine. You might have to do it in a iterative manner though, since non-bonded (VDW) iteractions might shift the equilibrium with respect to the value you set (unless you exclude all the "problematic" non-bonded interactions, of course.)


> From: Steven Neumann <s.neumann08 at gmail.com>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org> 
>Sent: Monday, 3 June 2013, 15:11
>Subject: [gmx-users] CG angle distribution
>Dear Gmx Users,
>I am building coarse-grained model for my protein. I group them int0 5-10
>atoms. I wish to reproduce atomistic equilibrium angles as well as the
>spring constant.
>Shall I use g_angle -od option and calulate distributions? Then I will use
>equilibrium th0 as the centre of the gaussian distribution and adjust
>spring constant to match this curve?
>Please, advise.
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