<img src='http://webmail.kaist.ac.kr:8989/kor/servlet/webmail.WebMailReConfServ/1216698' border=0><DIV align=left>Dear gmx-usr</DIV>
<DIV align=left> </DIV>
<DIV align=left>I would like to make *.top with the myoglobin pdb file which contain CO ligand like this form.</DIV>
<DIV align=left> </DIV>
<DIV align=left>HETATM 1268 C CMO 155 35.753 5.930 11.242 0.77 12.30 1MLF1367<BR>HETATM 1269 O CMO 155 35.946 6.791 11.935 0.77 12.70 1MLF1368</DIV>
<DIV align=left> </DIV>
<DIV align=left>However, this pdb file regards CO ligand as CMO residue, so I added the information</DIV>
<DIV align=left>for CMO residue to ffG43a1.rtp (I used 0 forcefield.) like this.</DIV>
<DIV align=left> </DIV>
<DIV align=left>[CMO]</DIV>
<DIV align=left> [atoms]</DIV>
<DIV align=left> C C 0.383 0</DIV>
<DIV align=left> O O -0.383 0</DIV>
<DIV align=left> [bonds]</DIV>
<DIV align=left> C O</DIV>
<DIV align=left>And, I also added CMO residue to aminoacids.dat.</DIV>
<DIV align=left> </DIV>
<DIV align=left>But, the result of pdb2gmx said "Atom CA cannot found in residue CMO156 while adding hydrogen.</DIV>
<DIV align=left> </DIV>
<DIV align=left>What's the problem?</DIV>
<DIV align=left>Is it right to use rtp file, if not, should I make *.itp file regarding CO ligand as a molecule?</DIV>
<DIV align=left>Please tell me the answer. Thank you.</DIV>
<DIV align=left> </DIV>
<DIV align=left>Bye, </DIV>
<DIV align=left>Sena</DIV>
<DIV align=left> </DIV>