Dear all,
I need to add new file into source file and use some
variables in my file. I already read through files force.f and egb.f and
have some ideas about what the meaning of variables are. In force.f, the
array 'x' --- the x,y, z coordinates of all the atoms(e.g. for ith atom,
x(3*i-2),x(3*i-1),x(3*i) are x,y,z coordinates respectively)
the integer
'natom' --- the number of total atoms
the integer 'nbona' --- the number
of bonds
but for the arrays 'ix' and 'ih' , I don't understand what
values they are used to store(seems like 'ix' is for all the bonded atoms
and 'ih' for names of atoms )
Furthermore, what's the relationship among
them? For example,for ith atom, the coordinates are x(3*1-2),x(3*i-1) and
x(3*i) and its name is ih(m06+i-1)....How is 'ix' used for bond?
I'm not
sure if my guess is right. Is there any reference for me to understand the
source files?
Thanks,
Xin
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Received on Mon Jul 23 2012 - 15:30:03 PDT
