On 7/20/12 6:46 AM, radhika jaswal wrote:
Dear all,
I did NVT simulations of a number of molecules with double bond. But when i
analysed the results i realised that double bond has been converted to single
bond and sp2 hybridisation has also changed to sp3. I was doing with all bonds
constr
Dear all,
I did NVT simulations of a number of molecules with double bond. But when i
analysed the results i realised that double bond has been converted to single
bond and sp2 hybridisation has also changed to sp3. I was doing with all bonds
constraint option. But when i started with all angle
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