<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Hello guys,<br>i am doing a simulation with simulated annealing of a protein which contains heme inside,<br>the normal without simulated annealing its running fine but while m writing simulated annealing in my md.mdp its showing error<br><pre><i><i><a href="http://www.gromacs.org/mailman/listinfo/gmx-users">Fatal error:<br>Not enough annealing values: 1 (for 4 groups)<br><br><br></a></i></i></pre>I am attaching my md.mdp file here<br><br><br><br><br>md.mdp<br><br><br><br>Thanks<br><br><div><br><span style="color: rgb(56, 83, 118); font-family: comic sans ms;">Ravi Datta Sharma</span></div> <div><span style="color: rgb(56, 83, 118); font-family: comic sans ms;">Lecturer,</span></div> <div><span style="color: rgb(56, 83, 118); font-family: comic sans ms;">Bioinformatics,</span><br style="color: rgb(56, 83, 118); font-family: comic sans ms;"><span style="color:
rgb(56, 83, 118); font-family: comic sans ms;">Department of Microbiology,<br>CCS Unversity,<br>Meerut</span><span style="color: rgb(56, 83, 118); font-family: comic sans ms;"><br> <br></span></div><br><br>--- On <b>Sun, 7/9/08, Florian Dommert <i><dommert@fias.uni-frankfurt.de></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;">From: Florian Dommert <dommert@fias.uni-frankfurt.de><br>Subject: Re: [gmx-users] trr file format<br>To: "Discussion list for GROMACS users" <gmx-users@gromacs.org><br>Date: Sunday, 7 September, 2008, 4:54
PM<br><br><pre>On 06.09.2008, at 22:28, Vitaly Chaban wrote:<br><br>> Hello,<br>><br>> Where can I read about the exact format of the TRR and XTC files. I<br>> mean the width and type of every field in the binary trajectory file.<br>><br>> I see read_'next_frame(status,&fr)' function in<br>'template.c'. But<br>> where is this fuction defined?<br>> Sorry, I'm not an expert in C. :(<br>><br><br>Hello,<br><br>if you have problems, finding appropiate header files for the <br>functions of gmx, you can perhaps use a development environment like <br>Eclipse, Source-Navigator, KDevelop, Anjuta depending on your flavour <br>and operating system.<br>This programs index all the functions in a specified project and you <br>can look up their definitions by request without searching the files <br>of the complete src-code.<br>It is hard to rank the different programs due to their various <br>capabilities and your
requirements.<br>Eclipse Ganymed is a special C/C++ Development environment and <br>accesible for every OS. Furthermore it is modular and you can also <br>advance it to a MATLAB-like enviroment including the PyDev module and <br>using python modules like numpy and scipy. It is also capable of <br>accesing CVS trees directly. In my opinion this program package is <br>flexible and helpful. Once everything is installed and configured it <br>can be handled very easily.<br>The other mentioned packages are Red-Hat, KDE, and GNOME development <br>environments. However as I mentioned at the end it is a question of <br>flavor.<br><br>Best Regards,<br><br>Flo<br><br><br>> Thanks.<br>><br>> -- <br>> Vitaly V. Chaban<br>> School of Chemistry<br>> National University of Kharkiv<br>> Svoboda sq.,4, Kharkiv 61077, Ukraine<br>> email: chaban@univer.kharkov.ua<br>> skype: vvchaban<br>><br>>
_______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://www.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search before <br>> posting!<br>> Please don't post (un)subscribe requests to the list. Use the<br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br>><br><br>--<br>Florian Dommert<br>Dipl.-Phys.<br><br>Computational and Theoretical Softmatter & Biophysics group<br><br>Frankfurt Institute for Advanced Studies<br>Johann-Wolfgang-Goethe University<br><br>Ruth-Moufang-Str. 1<br>60438 Frankfurt am Main<br><br>Phone: +49(0)69 / 798 - 47522<br>Fax: +49(0)69 / 798 - 47611<br><br>EMail: dommert@fias.uni-frankfurt.de<br>Home:
http://fias.uni-frankfurt.de/~simbio/Florian_Dommert<br><br></pre><pre>_______________________________________________<br>gmx-users mailing list gmx-users@gromacs.org<br>http://www.gromacs.org/mailman/listinfo/gmx-users<br>Please search the archive at http://www.gromacs.org/search before posting!<br>Please don't post (un)subscribe requests to the list. Use the <br>www interface or send it to gmx-users-request@gromacs.org.<br>Can't post? Read http://www.gromacs.org/mailing_lists/users.php</pre></blockquote></td></tr></table><br>
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