AMBER Archive (2004)

Subject: Re: AMBER: charge perturbation - xleap question

From: Thomas Steinbrecher (steinbrt_at_scripps.edu)
Date: Fri Aug 27 2004 - 02:19:25 CDT

Hello Oliver,

I assume you use amber7. Please see bugfix.14 for amber 8, the incorrect
warnings should stop after applying that.

As far as I have found, xleap does not always check the sum of perturbed
charges correctly and gives warnings. The prmtop files it writes are
however correct, so you can perturb charges only, types only or
both at once without troubles.

So I would just disregard any perturbed charge warnings and check the
charges by hand, which is more tedious but secure.

Kind Regards,

Thomas

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