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.)
Djurre
From: Steven Neumann s.neuman...@gmail.com
To: Discussion list for GROMACS users gmx-users@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.
Steven
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