Re: [AMBER] tleap neutralization bug?

From: Jason Swails <>
Date: Thu, 18 Sep 2014 12:44:25 -0400

On Tue, 2014-09-16 at 11:54 -0400, Gulsevin,Alican wrote:
> Begging the first question, the neutralization bug itself, would you
> consider fixing this problem in one of the following updates or
> versions, or is it something implemented by the method the system
> charges are calculated and cannot be fixed?

An executive decision was made to consider this a bug worth fixing
(rather than a legacy 'feature' we need to maintain :).

So I'm switching my stance from my last response: yes, this will be
fixed. I've already fixed it in the development tree and just have to
get it tested out a little bit before creating an update.

All the best,

Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Thu Sep 18 2014 - 10:00:03 PDT
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