[gmx-users] Re: gromacs with CMAP

Per Larsson per.larsson at sbc.su.se
Tue Jun 29 14:53:59 CEST 2010


I do not fully understand what you are trying to do, but currently CMAP is only
available for the standard amino acid residues present in the rtp-file for the
Charmm-forcefield, and the values for the grid are specified in the cmap.itp-file.

Do you use something else?


29 jun 2010 kl. 14.45 skrev Da-Wei Li:

> HI, David,
> thanks for your advise. I remove the bond angle force and get same
> result. It is really strange. If I set +5 on all the 24*24 grid, I
> just get a inverted distribution and if I set 0 on all grid, I will
> get a uniformed distribution. It is like that 27 regions are force to
> have zero cmap potential. I cannot attach figure due to size limit the
> list. I have sent the figure to you directly.
> best,
> dawei
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