Something more, I found a duplicate:
X -c -pc-X 2 4.000 180.000 2.000 estimated
Cheers,
Alan
On Thu, Nov 20, 2008 at 11:48, Alan <alanwilter.gmail.com> wrote:
> Hello, I have some doubts here.
> So I compared gaff.dat (pre-patch) with new gaff.dat and found some unusual
> diffs:
>
> c1-ng 465.7 1.353 SOURCE3 3 0.0025 0.0027
>
> is not in new gaff.dat. But I guess I can understand it since there's no
> atom type 'ng' in neither old or new gaff.dat. Or 'ng' is missing too?
>
> The same for:
>
> c1-ng-ng 51.9 179.97 HF/6-31G*
>
> Many thanks in advance,
> Alan
>
>
> On Wed, Nov 19, 2008 at 14:35, David A. Case <case.biomaps.rutgers.edu>wrote:
>
>> On Tue, Nov 18, 2008, John Chodera wrote:
>> >
>> > I just noticed that the copy of gaff.dat (the GAFF parameter
>> > definition file) appearing in AmberTools 1.2 contains repeated
>> > entries, but with these entries specifying different parameters. For
>> > example, in the bond section:
>> >
>> > cd-cd 418.3 1.429 SOURCE1 740 0.0058 0.0069
>> > cd-cd 504.0 1.371 SOURCE3 523 same as cc-cd
>>
>> This appears to have been caused by Junmei himself, who did not use CVS
>> at one point in 2006 in creating an updated gaff.dat file. This lost
>> corrections made in CVS revisions 8.1 and 8.2.
>>
>> I have fixed this in CVS, and posted a bugfix to the web site.
>>
>> Thanks again to John for pointing this out. Please let us know if still
>> find
>> problems.
>>
>> ...dac
>>
>> -----------------------------------------------------------------------
>> The AMBER Mail Reflector
>> To post, send mail to amber.scripps.edu
>> To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
>> to majordomo.scripps.edu
>>
>
>
>
> --
> Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
> Department of Biochemistry, University of Cambridge.
> 80 Tennis Court Road, Cambridge CB2 1GA, UK.
> >>http://www.bio.cam.ac.uk/~awd28<<
>
--
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Fri Dec 05 2008 - 16:08:28 PST
