AMBER Archive (2003)

Subject: noninteger charge

From: eric hu (erichu_linux_at_yahoo.com)
Date: Wed Feb 05 2003 - 12:03:08 CST

Hi, when I add the QM calculated charges to the
substrate, xleap tells me that the unperturbed charge
is nonzero. I found that amber only takes four digits
after the zero point instead of all six of them. In my
case this error is 50%--xleap saids the total charge
is 0.53. Will this be a big potential error in the
simulation?

Thanks!

Eric

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