[gmx-users] Re: gromacs with CMAP

Da-Wei Li lidawei at gmail.com
Tue Jun 29 03:48:43 CEST 2010

> Hi, all
> I recently download the git version and test the CMAP. However, very
> strange result I get. I want to use CMAP support in my own
> coarse-grained force field.
> Basically, I construct a ALA-ALA-ALA system and turn off all energy
> terms except bond length, bond angle and CMAP to do some test. The
> CMAP is only applied to phi,psi of central residue with a constant
> value of -5 (unit is kj/mol, right?) on a 24*24 grid. The result Rama
> plot is not a uniformed distribution as expected but avoid  27 regular
> distributed region ! (Sorry I can't attach a figure due to size limit).
Can someone help me out?
> best
> dawei

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