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