Re: [AMBER] antechamber: why the net charge does not sum up to zero?

From: David Case <>
Date: Sat, 7 Jan 2017 18:12:49 -0500

On Sat, Jan 07, 2017, FyD wrote:
> The problem is not to get 0.001 for a charge accuracy of 0.000 (this
> error is acceptable); the problem is to get 0.0010 for a charge
> accuracy of 0.0000: here there is something wrong (because of charge
> equivalencing?)
> The problem you underlined was reported mannnny times for antechamber,
> and was corrected - not corrected?

Amber has a two-step procedure here: antechamber followed by parmed. I
suppose it would be more ideal to eliminate the second step: as always,
volunteers are welcome to contribute code to carry this out.


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Received on Sat Jan 07 2017 - 15:30:04 PST
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