Re: [AMBER-Developers] Ions parameters in ff12SB

From: Gustavo Seabra <gustavo.seabra.gmail.com>
Date: Wed, 26 Feb 2014 15:53:00 -0300

Hi Pawel,

Was this change made recently? (I am trying to do a git pull here, but the system is incredibly slow, and I’ll only be abel totes it later).

Thanks,
Gustavo Seabra



On Feb 26, 2014, at 1:21 PM, Pawel Janowski <pawelrc.gmail.com> wrote:

> There was a small error in atomic_ions.cmd where the unit name of the
> backwards compatible Na+ was being saved with the new NA name. It only
> happened for Na+. This is fixed now and both
>
> addions2 gab NA 0
>
> and
>
> addions2 gab Na+ 0
>
> work correctly for me.
>
> Pawel
>
>
> On Wed, Feb 26, 2014 at 9:56 AM, David A Case <case.biomaps.rutgers.edu> wrote:
>> On Wed, Feb 26, 2014, Gustavo Seabra wrote:
>>
>>> As far as I can tell, I'm using an up-to-date version. After Jason's
>>> changes, I did a "git clean -d" as you suggested, followed by "git
>>> pull".
>>
>> Did you re-check the problem? Do this:
>>
>> tleap -f leaprc.ff12SB
>>> list
>>
>> Do you not see Na+, K+ and Cl- on the list? Works for me. If you are not
>> seeing these, we'll have to debug what is different between your machine and
>> mine.
>>
>> ...dac
>>
>>
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Received on Wed Feb 26 2014 - 11:00:03 PST
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