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 <[EMAIL PROTECTED]> wrote: From: Florian Dommert <[EMAIL PROTECTED]> Subject: Re: [gmx-users] trr file format To: "Discussion list for GROMACS users" <[email protected]> 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: [EMAIL PROTECTED] > skype: vvchaban > > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before > posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- 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: [EMAIL PROTECTED] Home: http://fias.uni-frankfurt.de/~simbio/Florian_Dommert _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php Unlimited freedom, unlimited storage. Get it now, on http://help.yahoo.com/l/in/yahoo/mail/yahoomail/tools/tools-08.html/
p_md.mdp
Description: Binary data
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