Dear gromacs users,
I am using Gromacs 3.3 to simulate a coarse-grained molecule which contains
atom B and L. The atom B and L are defined myself. When the simulation
finished, I tried to use g_rdf to calculate the static structure factor. But it
gave the error message:
-------------
Program g_rdf, VERSION 3.3
Source code file: gmx_rdf.c, line: 817
Fatal error:
Error: atom type (B) not in list (18 types checked)!
-------------------------------------------------------
I've read the source code of g_rdf, found that the variable CM_t[] only
contains 18 atom types. I think it is the root of the above error, right? I
want to add my user-defined atoms into the code, but I found that the program
uses the Cromer Mann formula to reproduce the experimental scattering factors,
can anyone tell me how I choose the nine Cromer Mann formula coefficients of my
atoms?
Why it don't use the following formula to calculate the structure factor?
S(k)=1+4*pi*density*integral{r^2*sin(kr)/k/r*g(r)*dr}
Thank you for your answers. ^_^
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