Hi All,<br> I am have built a DOPC+water (tip3p) system in <a href="http://www.charmm-gui.org">www.charmm-gui.org</a>. I converted *.itp file from CHARMM *.prm file using Mark Abraham's script. I placed these *.itp
files into the GMXLIB directory. I have also edited FF.dat file and add a line "ffcharmm CHARMM 27" and updated the line number. Now when I execute the command:
/Users/parimalkar/gromacs-4.0.<div id=":6q" class="ii gt">5/bin/pdb2gmx_d -ff charmm -f step5_assembly.pdb -p topol.top, I got the error message<br>
"Fatal error:<br>Library file ffcharmm.atp not found in current dir nor in default directories.<div class="im"><br>(You can set the directories to search with the GMXLIB path variable)"<br><br><br></div>
<br>Now when I copied the ffcharmm27.atp to ffcharmm.atp, and executed the same command, then I got the error message:<div class="im"><br><br>Program pdb2gmx_d, VERSION 4.0.5<br></div>Source code file: resall.c, line: 138<br>
<br>Fatal error:<br>
Atom type ON2b (residue TP1) not found in atomtype database<br><br>But
I saw that ffcharmm.rtp (Yuguang Mu's file that I got from Mark Abraham) contains
ON2b. So how can I fix this error? Is it problem with ffcharmm.atp?
Should I not copy ffcharmm27.atp to ffcharmm.atp? <br>
<br>Thanks<br><font color="#888888">Chanchal<br></font></div>