I am trying to simulate ions in bulk organic solvent. I use gaff for internal parameters. For charges, if I use bcc at first, but the density would not converge. When I use RED, the density is still about 3% higher.
Will it be alright if I use higher method or basis set to calculate the charges? I saw some documentation that gaff and amber use HF with 6-31g* for the parameters and charges.
I also check the trajectory, but there seems to be no 'stupid' conformation.
*******************************
Mohd Farid Ismail
Graduate Assistant
Dept. of Chemistry/Biochemistry
University of Oklahoma
Norman 73019
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Received on Sat Nov 12 2011 - 10:30:03 PST
