Dear All,
I have used COMPASS force field to estimate the cohesive energy density(CED) of ethanol.It gives a value close to the experimental result.I have also checked this with the Dreiding potential,the result predicted is not close to the experimental value.Could someone explain why there is a difference in result?
Is it necessary to use COMPASS for predicting liquid properties?
Thanks for your time and consideration.
I have used COMPASS force field to estimate the cohesive energy density(CED) of ethanol.It gives a value close to the experimental result.I have also checked this with the Dreiding potential,the result predicted is not close to the experimental value.Could someone explain why there is a difference in result?
Is it necessary to use COMPASS for predicting liquid properties?
Thanks for your time and consideration.