Dear Sir<br><br>Greetings!<br><br>I am following every gromacs
applications based on your manuals. I now get stuck in grompp -energy
minimization step during generation of .tpr file for my ligand and
protein. the error which i found is the following,<br>
<br><br>Ignoring obsolete mdp entry 'title'<br>Ignoring obsolete mdp entry 'cpp'<br><br>Back Off! I just backed up mdout.mdp to ./#mdout.mdp.5#<br><br>WARNING 1 [file em.mdp, line unknown]:<br> Unknown or double left-hand 'coulomtype' in parameter file<br>
<br><br>checking input for internal consistency...<br>processing topology...<br>Opening library file /usr/share/gromacs/top/<div id=":wd">ffG43a1.itp<br>Opening library file /usr/share/gromacs/top/ffG43a1nb.itp<br>Opening library file /usr/share/gromacs/top/ffG43a1bon.itp<br>
Opening library file /usr/share/gromacs/top/ff_dum.itp<br>Generated 279 of the 1225 non-bonded parameter combinations<br><br>-------------------------------------------------------<br>Program grompp, VERSION 4.0.7<br>Source code file: ../../../../src/kernel/toppush.c, line: 947<br>
<br>Fatal error:<br>Atomtype CB not found<br>-------------------------------------------------------<br><br>Sir,
I couldn't understand what did it refers to? So I kindly request you
spare your little time from your busy schedule to solve this problem.<br>
<br>Thank you, Sir<br></div><br clear="all"><br>-- <br><font size="2"><b></b></font><br>Ithayaraja M,<br>Research Scholar,<br>Department of Bionformatics,<br>Bharathiar University,<br>Coimbatore 641 046,<br>Tamil Nadu<br>
India<br>