<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV id=yiv1869022878>Dear <STRONG>Yanmei Song</STRONG>：</DIV>
<DIV>I used gromacs version 3.3.1. I update ffG45a3.rtp to include my molecule. When I run pdb2gmx using my molecules with the command:</DIV>
<DIV> </DIV>
<DIV><STRONG>"pdb2gmx -f min_C16.pdb -o C16.pdb -p topol.top -ff G45a3"</STRONG></DIV>
<DIV> </DIV>
<DIV> I got the error message:
<DIV><I>" Opening library file ffG45a3.rtp<BR></I><I> Opening library file /user/localgromacs/share/gromacs/top/aminoacid.dat</I></DIV>
<DIV><EM> Reading min_C16.pdb... <BR> ', 81 atomsin in water<BR> Opening library file /user/localgromacs/share/gromacs/top/xlateat.dat<BR></EM> <EM>26 out of 26 lines of xlateat.dat converted succesfully<BR></EM> <EM>Analyzing pdb file<BR></EM> <EM>There are 1 chains and 0 blocks of water and 1 residues with 81 atoms</EM></DIV>
<DIV><BR> <EM> chain #res #atoms<BR></EM> <EM>1 ' ' 1 81<BR></EM> </DIV>
<DIV> All occupancies are one<BR> <EM>Opening library file ffG45a3.atp<BR></EM> <EM>Atomtype 49<BR></EM> <EM>Reading residue database... (ffG45a3)<BR></EM> <EM>Opening library file ffG45a3.rtp<BR></EM><I> Using default: not generating all posible dihedrals</I></DIV>
<DIV><EM> Using default:excluding 3 bonded neighbors</EM></DIV>
<DIV><EM> Using default: generating 1,4 H--H interactions</EM></DIV>
<DIV><EM> Using default: removing impropers on same bond as a proper</EM></DIV>
<DIV><I> -------------------------------------------------------<BR></I>>>>><I> Program pdb2gmx, VERSION 3.3.1<BR></I>>>>><I> Source code file: resall.c, line: 331<BR></I>>>>><I><BR></I>>>>><I> Fatal error:<BR></I>>>>><I> in .rtp file at line: "</I></DIV><I></I> </DIV>
<DIV>The molecule I added in the ffG45a3.rtp is in attached file</DIV>
<DIV><BR><EM></EM> </DIV>
<DIV>Thank you very much indeed.</DIV>
<DIV><EM></EM> </DIV>
<DIV><EM>Angel</EM></DIV>
<DIV><EM></EM> </DIV></td></tr></table><br>