[gmx-developers] energy calculation

Vibin R vinu at btc.iitb.ac.in
Thu Mar 14 05:29:55 CET 2002

Dear sir, 
  Thank you very much for your prompt replies. I was successful in
compiling the programme. 
  Now to run the wrapper, there are some inputs mentioned in the
calc_energy.h routine.(As a user the only input i used to give is a pdb,
file, mdp file and an index file if necessary for running gromacs).
 Givingthe c6, c12 paramaters is something I have figured out as also the
input ntype for doing this.
	But I could not figure out how to specify the nri, iinr, jindex, jjnr,
 gid and also the format of the x array. The charge array I beleive can be
generated by using the .gro file that can be obtained from the .pdb
file. Please correct me if I am mistaken. 
There is also a major doubt. You define the data type of functions as
real, as an example :
real *setup_lj_parameters(real LJparam[], int ntype)

Now there is no data type as real in C. The complier also gives an
error. So I had chnaged the data type to float. Please tell me if that is
a valid move. 
 Sir, I guess once I have figured out the input file, it would be really a
smooth sail from thereon. 
Looking forward to your guidance


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