On Sat, Apr 07, 2018, Rakesh Srivastava wrote:
>
> It will be very helpful if someone could tell where in the Amber library I
> can get the atomic radii data for all atoms of amino acids.
I think you should be careful here: the concept of "atomic radius" only
transfers somewhat to force fields. If you want to compute the minimum
energy distance between two atom types, you can add their Lennard-Jones
radii, which are mostly found in $AMBERHOME/dat/leap/parm/parm10.dat
(for ff14SB; look in leaprc.protein.xxxx for other protein force
fields). You will have to manually connect atoms types to actual atom
names by looking at the .lib files in $AMBERHOME/dat/leap/lib.
But this is only one, special, definiation of "atomic radius". Be sure
it is the one you want.
....dac
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Received on Sat Apr 07 2018 - 08:30:04 PDT
