Hi,
On Tue, Jul 27, 2010 at 9:37 AM, Philippe Pinard <pp_amber17.yahoo.com> wrote:
> My solvent mask should be 14756 atoms (water), but below ptraj says: " Solvent
> atom selection is :1.N76,:122-5073" because solvent is just 122-5073!
>
Well, according to the command you gave ptraj:
> ________________
> radial pdb_bond_wat_rad_dens.rdf 0.5 10.0 :WAT:1.N76 density 0.033456
> ________________
>
:WAT:1.76 is the mask you gave for solvent. You need a space between
:WAT and :1.76 if you want them to be separate masks. Check the
AmberTools manual section 6.3 for the full radial command syntax.
-Dan
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Received on Tue Jul 27 2010 - 07:00:05 PDT
