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About partial charges
#1592 06/03/04 09:07 PM
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xhu Offline OP
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Does any one know exactly how to derive partial charges for different kind of atoms in the RTF files? Are they based on quantum chemistry calculation or based on experimental results? Sometimes I need to build up my own patchs but I don't know how to determine the partial charges for some atoms.
Thanks in advance for any comment.

Re: About partial charges
xhu #1593 06/03/04 11:31 PM
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there a number of posts in the parameter forum that address your question. take a look. alex


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Re: About partial charges
alex #1594 06/04/04 04:18 AM
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Dr MacKerell, thanks a lot!


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