I am a senior research fellow working in the Department of Physics, Jadavpur University, Kolkata700032, India. My area of research is ab-initio structure determination via X-ray powder diffraction techniques. Presently I am working with an organic compounds. I have indexed the powder diffraction pattern in the Monoclinic system. The program EXPO-2004 indicates P21/a as possible space group. But the unit cell volume clearly indicates that the asymmetric unit contains two molecules. Now the problem is that whenever I try to solve the structure in Direct Space by simulated annealing or parallel tempering methods using the software FOX (after initial energy minimization by MOPAC), it shows large no of short contacts between the two molecules the asymmetric unit. Could any one please let me
know the appropriate steps to overcome the problem or if there are any other softwares which will serve my purpose.
With best wishes,
Santu Chakraborty
Department of Physics
Jadavpur University
Kolkata-700032
Department of Physics
Jadavpur University
Kolkata-700032
India
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