Hi all,
I see in the mm_pbsa_calceneent.pm file the following data for
several atoms/ions:
....
# Prepare for calc of molecular surface
%exp_rad = (
"N" => 1.550 + 1.400,
"H" => 1.200 + 1.400,
"C" => 1.700 + 1.400,
"O" => 1.500 + 1.400,
"P" => 1.800 + 1.400,
"S" => 1.800 + 1.400,
"FE" => 1.300 + 1.400,
"Na+" => 1.200 + 1.400,
"Cl-" => 1.700 + 1.400,
"MG" => 1.180 + 1.400,
);
...
But not for a calcium (KA) ion. As I figure these are radius data;
I wonder what might be a suitable value for KA.
I want to make energy calculations with mm_pbsa.
Yours,
Jorge
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Received on Wed Feb 23 2011 - 11:30:04 PST
