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<P>Dear all:</P>
<P>This problem is related to the simulation of sugar (carbohydrate). When
executing "pdb2gmx" command, the fatal error as ""Atom O in residue AGC 1 not
found in rtp entry with 14 atoms while sorting atoms." happened.</P>
<P>My 'pdb' file is downloaded from website, and I myself defined the
corresponding rtp part in the 'ffgmx.rtp' file. Both of them are just as the
follows:</P>
<P>=================***.pdb================================</P>
<P>(Assuming this whole structure contains only one AGC residue)</P>
<P>ATOM 1 C1
AGC 1 1.803
-0.843 0.163 0.00 0.00 C1
<BR>ATOM 2 C2
AGC 1 1.161
-0.633 1.531 0.00 0.00 C2
<BR>ATOM 3 C3
AGC 1 -0.346
-0.827 1.489 0.00 0.00 C3
<BR>ATOM 4 C4
AGC 1 -0.954
-0.008 0.373 0.00 0.00 C4
<BR>ATOM 5 C5
AGC 1 -0.250
-0.325 -0.946 0.00 0.00 C5
<BR>ATOM 6 C6
AGC 1 -0.755
0.452 -2.142 0.00 0.00 C6
<BR>ATOM 7 O2
AGC 1 1.739
-1.554 2.447 0.00 0.00 OH2
<BR>ATOM 8 O3
AGC 1 -0.898
-0.399 2.740 0.00 0.00 OH3
<BR>ATOM 9 O5
AGC 1
1.141 0.002 -0.787 0.00 0.00 O10
<BR>ATOM 10 O6 AGC
1 -0.625 1.853 -1.957
0.00 0.00 OH6 <BR>ATOM 11 O1
AGC 1 1.763
-2.177 -0.328 0.00 0.00 OH1 </P>
<P>==========================================================</P>
<P>#############residue topology parameter(within
ffgmx.rtp)###################</P>
<P>[ AGC
] </P>
<P> [ atoms ]<BR> C1 CS1
0.400 0<BR> O1
OA -0.548 0<BR>
O5 OS -0.360
1<BR> C5 CS1
0.160 1<BR> C6
CS2 0.150 2<BR>
O6 OA -0.548
2<BR> H6 HO
0.398 2<BR> C2
CS1 0.150 3<BR>
O2 OA -0.548
3<BR> H2 HO
0.398 3<BR> C3
CS1 0.150 4<BR>
O3 OA -0.548
4<BR> H3 HO
0.398 4<BR> C4
CS1 0.160 5</P>
<P> [ bonds ]<BR>...</P>
<P>...</P>
<P>...</P>
<P>#################################################################</P>
<P>In the rtp file, three hydrogens H2, H3, H6 are added, which are all the
hydrogens in the "-OH". And, the "aminoacid.dat" & "ffgmx.hdb"
files are also being modified.</P>
<P>I have tried lots of ways, however, this problem can not yet be solved. </P>
<P>Waiting for your precious suggestion!</P>
<P>Thanks in advance!</P>
<P> </P>
<P> </P>
<P>Xie YH</P>
<P>HongKong University</P>
<P> </P>
<P> </P>
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