Hi,
Actually the problem isn't with cpptraj imaging; there is something
odd going on when cpptraj reads the restart file
P-G3-PROTONATED15proc.inpcrd first (if it is read in any other spot
things appear fine). For some reason when that is read first the box
coordinates of subsequent reads are corrupted somehow, which leads to
centering/imaging problems etc. I'll keep digging and let you know
what I find. Thanks for the test case.
-Dan
On Wed, Aug 15, 2012 at 12:21 PM, Marek Maly <marek.maly.ujep.cz> wrote:
> OK,
>
> as I said the problem is in cpptraj IMAGE routine, the radgyr/drms
> "failure" is just
> the consequence ...
>
> Best wishes,
>
> Marek
>
>
>
>
> Dne Wed, 15 Aug 2012 19:49:18 +0200 Daniel Roe <daniel.r.roe.gmail.com>
> napsal/-a:
>
>> Hi,
>>
>> On Wed, Aug 15, 2012 at 4:11 AM, Marek Maly <marek.maly.ujep.cz> wrote:
>>> Yes I know the difference but with DRMSD I had problem in case of PTRAJ
>>>
>>> ---------------------------------------------------------------------
>>> PTRAJ: drmsd :CEN,REC,REP,REE,ENP,EN0 first out DEN_RST.RMSD.RMSD
>>>
>>> WARNING in dispatchToken: Token string "drmsd" not found in tokenlist
>>
>> Oh, I didn't understand you initially, sorry. The issue here is that
>> drmsd is in cpptraj only.
>>
>> I have received the test case (thanks!); I'll check it out and get
>> back to you shortly.
>>
>> -Dan
>>
>
>
> --
> Tato zpráva byla vytvořena převratným poštovním klientem Opery:
> http://www.opera.com/mail/
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Aug 15 2012 - 13:00:03 PDT
