Actually I want to do RISM using copper ions . But parameters for copper
ions are not defined , basically the model for copper is not defined.
I checked the parameters of copper ions in frcmod-ions files in amber which
are as follows
Mass
Cu2+ 63.55
BONBON
Cu2+ 1.218 0.00148497
i am not getting to convert LJ parameters so that i can make my model of
Copper.
for example
for magnesium
Mass
Mg2+ 24.305
BONBON
Mg2+ 1.360(sigma) 0.01020237(epsilon)
but in MG.mdl file in amber they are written as
%FLAG LJEPSILON
%FORMAT(5e16.8)
8.94700001e-01
%FLAG LJSIGMA
%FORMAT(5e16.8)
7.92600000e-01
I am not getting how they convert or transform it into this manner ,just
like charges get multiplied by 18.2223 for a model, how they do it for LJ
parameters.
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Received on Sat Jan 02 2021 - 10:30:02 PST
