Directories contain CASTEP input (cell + param) and output (castep + magres) files
for the different calculations run

s156_geom_opt_jry_061009: initial calculation run by JRY
Ss156fullopt: all atom geometry optimisation
Ss156_Hopt: H-atom only optimisation
Ss156noH2O_1Hopt: removed water, H-only optimisation
Ss156noH2O_1Hopt_Citopt: H and citrate atoms optmised
Ss156noH2O_1Hopt_shifted: As 1Hopt but with k-point shift away from Gamma point 9test calculation)

Directories also contain <seedname>_shifts.txt and <seedname>_quadrupoles.txt files 
containing tabulated 13C and 1H chemical shift and 2H quadrupolar information 
produced by magres2pNMRsim (part of the pNMRsim distribution) from the magres files

Sildenafil citate collated 2H.xls: Excel spreadsheet collating 2H quadrupolar data

Paul Hodgkinson
July 2015
  
