[gmx-users] Fatel error in simulated annealing

[ravi sharma]

Hello guys,
i am doing a simulation with simulated annealing of a protein which contains heme inside,
the normal without simulated annealing its running fine but while m writing simulated annealing in my md.mdp its showing error
Fatal error:
Not enough annealing values: 1 (for 4 groups)


I am attaching my md.mdp file here




md.mdp



Thanks


Ravi Datta Sharma  Lecturer,  Bioinformatics,
Department of Microbiology,
CCS Unversity,
Meerut
                                                          


--- On Sun, 7/9/08, Florian Dommert <dommert at fias.uni-frankfurt.de> wrote:
From: Florian Dommert <dommert at fias.uni-frankfurt.de>
Subject: Re: [gmx-users] trr file format
To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Date: Sunday, 7 September, 2008, 4:54 PM

On 06.09.2008, at 22:28, Vitaly Chaban wrote:

> Hello,
>
> Where can I read about the exact format of the TRR and XTC files. I
> mean the width and type of every field in the binary trajectory file.
>
> I see read_'next_frame(status,&fr)' function in
'template.c'. But
> where is this fuction defined?
> Sorry, I'm not an expert in C. :(
>

Hello,

if you have problems, finding appropiate header files for the  
functions of gmx, you can perhaps use a development environment like  
Eclipse, Source-Navigator, KDevelop, Anjuta depending on your flavour  
and operating system.
This programs index all the functions in a specified project and you  
can look up their definitions by request without searching the files  
of the complete src-code.
It is hard to rank the different programs due to their various  
capabilities and your requirements.
Eclipse Ganymed is a special C/C++ Development environment and  
accesible for every OS. Furthermore it is modular and you can also  
advance it to a MATLAB-like enviroment including the PyDev module and  
using python modules like numpy and scipy. It is also capable of  
accesing CVS trees directly. In my opinion this program package is  
flexible and helpful. Once everything is installed and configured it  
can be handled very easily.
The other mentioned packages are Red-Hat, KDE, and GNOME development  
environments. However as I mentioned at the end it is a question of  
flavor.

Best Regards,

Flo


> Thanks.
>
> -- 
> Vitaly V. Chaban
> School of Chemistry
> National University of Kharkiv
> Svoboda sq.,4, Kharkiv 61077, Ukraine
> email: chaban at univer.kharkov.ua
> skype: vvchaban
>
> _______________________________________________
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--
Florian Dommert
Dipl.-Phys.

Computational and Theoretical Softmatter & Biophysics group

Frankfurt Institute for Advanced Studies
Johann-Wolfgang-Goethe University

Ruth-Moufang-Str. 1
60438 Frankfurt am Main

Phone: +49(0)69 / 798 - 47522
Fax:   +49(0)69 / 798 - 47611

EMail: dommert at fias.uni-frankfurt.de
Home: http://fias.uni-frankfurt.de/~simbio/Florian_Dommert

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