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<DIV>Dear gmx-users and Dr. Yang Ye<BR> <BR> I need
to create a cationic dummy atoms for my zinc enzyme. I just d=<BR>o as Dr. Yang
Ye and the mailing-list told. But the editconf and grompp d=<BR>o not recognize
my dummy atom when I create a box and a tpr file. At the =<BR>beginning, I just
run pdb2gmx to create a protein topology file without t=<BR>he zinc cation. And
then, I add the cationic dummy group to the end of gr=<BR>o file produced by the
pdb2gmx. After doing this, I try to create a box f=<BR>or my whole system by
editconf -bt cubic -f pro.gro -o pro_box.gro -p pro=<BR>.top -c -d 1.0. In the
pro_box.gro, the cationic dummy group was gone. Th=<BR>e both gro file are
listed here:</DIV>
<DIV> </DIV>
<DIV>pro.gro (DZN is dummy group)<BR>---------------------> <BR>
184ARG HD2 2879 3.932
1.483 3.431<BR> 184ARG NE
2880 3.834 1.338 3.332<BR>
184ARG HE 2881 3.747
1.380 3.360<BR> 184ARG CZ
2882 3.828 1.229 3.256<BR>
184ARG NH1 2883 3.940
1.169 3.217<BR> 184ARG HH11 2884
4.019 1.219 3.253<BR> 184ARG HH12
2885 3.917 1.090 3.161<BR>
184ARG NH2 2886 3.711
1.180 3.220<BR> 184ARG HH21 2887
3.637 1.236 3.258<BR> 184ARG HH22
2888 3.725 1.098 3.163<BR>
184ARG C 2889 4.340
1.577 3.248<BR> 184ARG O1
2890 4.428 1.679 3.229<BR>
184ARG O2 2891 4.344
1.456 3.187<BR> 185DZN DZ0 2893
17.682 8.854 32.262<BR> 185DZN DL1
2894 18.082 9.354 32.662<BR>
185DZN DL2 2895 17.682 8.854
33.162<BR> 185DZN DL3 2896
17.682 9.754 33.162<BR> 185DZN DL4
2897 18.582 8.854
33.162<BR> <-----------------------------<BR>the pro_box.gro (the dummy
group does not exit)<BR> ------------------><BR>
184ARG CD 2877 3.957
1.402 3.379<BR> 184ARG HD1 2878
4.004 1.337 3.439<BR> 184ARG HD2
2879 3.932 1.483 3.431<BR>
184ARG NE 2880 3.834
1.338 3.332<BR> 184ARG HE
2881 3.747 1.380 3.360<BR>
184ARG CZ 2882 3.828
1.229 3.256<BR> 184ARG NH1 2883
3.940 1.169 3.217<BR> 184ARG HH11
2884 4.019 1.219 3.253<BR>
184ARG HH12 2885 3.917 1.090
3.161<BR> 184ARG NH2 2886 3.711
1.180 3.220<BR> 184ARG HH21 2887
3.637 1.236 3.258<BR> 184ARG HH22
2888 3.725 1.098 3.163<BR>
184ARG C 2889 4.340
1.577 3.248<BR> 184ARG O1
2890 4.428 1.679 3.229<BR>
184ARG O2 2891 4.344
1.456 3.187<BR> 7.34890 7.34890
7.34890<BR> <---------------------</DIV>
<DIV> </DIV>
<DIV><BR>Would you please give me some comments? Thank you very much.
<BR> <BR> My dummy atom type is listed here:
<BR> <BR> opls_966 DZ
65.37000 0.000
D 3.10000e-01 4.18200e-06<BR> opls_967
DL 0.00000
0.500 D 0.00000e+00
0.00000e+00</DIV>
<DIV> </DIV>
<DIV> And my itp file of dummy atoms is listed here. <BR>
-------------------><BR> [ moleculetype ] <BR> ;
molname nrexcl <BR>
dzn
2 <BR> <BR> ; We use a strange order of atoms to make things go
faster in GROMACS <BR> [ atoms ] <BR> ;
id at type res nr residu name at
name cg nr charge
<BR> <BR> DZ0
opls_966 1
DZN
DZ
1 0.000 <BR>
DL1 opls_967
1
DZN
DL
1 0.500 <BR>
DL2 opls_967
1
DZN
DL
1 0.500 <BR>
DL3 opls_967
1
DZN
DL
1 0.500 <BR>
DL4 opls_967
1
DZN
DL
1 0.500 </DIV>
<DIV> </DIV>
<DIV> [ bonds ]<BR> DZ0 DL1
<BR> DZ0 DL2 <BR>
DZ0 DL3 <BR> DZ0 DL4</DIV>
<DIV> </DIV>
<DIV> [ constraints ] <BR> ; i
j funct distance <BR>
1 2
1 0.090000 <BR>
1 3
1 0.090000 <BR>
1 4
1 0.090000<BR>
1 5
1 0.090000 </DIV>
<DIV> </DIV>
<DIV> [ exclusions ] =20<BR> 1
2 3
4 5<BR>
2 1
3 4 5
<BR> 3
1 2
4 5 <BR>
4 1
2 3 5
<BR> 5
1 2
3 4 </DIV>
<DIV> </DIV>
<DIV> [ dummies4 ] =20<BR> ;
Dummy from
funct
a
b d <BR> 5
1 2 3
4 1
0.33333 0.33333 -0.105 <BR> 1 2
3 4 5
1 0.33333 0.33333 -0.105
<BR> 2 3 4
5 1
1 0.33333 0.33333 -0.105
<BR> 3 4 5
1 2
1 0.33333 0.33333 -0.105
<BR> 4 5 1
2 4
1 0.33333 0.33333 -0.105
</DIV>
<DIV> </DIV>
<DIV> <---------------------</DIV>
<DIV> </DIV>
<DIV>all your bests,<BR>nanyu<BR></DIV></BODY></HTML>