[gmx-users] RMS each amino acid
Mark.Abraham at anu.edu.au
Mon Oct 23 21:03:44 CEST 2006
Giacomo Bastianelli wrote:
> I used the function g_rms to calculate the
> RMS deviation for different atoms.
> I would like to check now for the RMS of
> each amino acid side chain.
> is there a specific function?
Make an index file with make_ndx with groups for each amino acid side
chain, give that to g_rms with -n and these groups will be available for
selection in g_rms.
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