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<DIV>Dear gmx-users,</DIV>
<DIV> </DIV>
<DIV> I am trying to create a dummy
atom itp file for my cationic dummy force field file for my zinc enzyme, but I
do fail in create a right itp file. I read the manual, the information is very
compact. So I hope one of you can give me a hand. By the way, how to add the
exclusion and constraints for the dummy atoms?</DIV>
<DIV>thank you.</DIV>
<DIV> </DIV>
<DIV>the itp file I created is listed here.</DIV>
<DIV>-----------------------</DIV>
<DIV>[ moleculetype ]<BR>; molname
nrexcl<BR>DZN
2</DIV>
<DIV> </DIV>
<DIV>; 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> 1
opls_966 1
DZN
DZ0
1 0.000<BR>
2 opls_967
1
DZN
DL1
1 0.500<BR>
3 opls_967
1
DZN
DL2
1 0.500<BR>
4 opls_967
1
DZN
DL3
1 0.500<BR>
5 opls_967
1
DZN
DL4
1 0.500</DIV>
<DIV> </DIV>
<DIV>[ bonds ]<BR> 2892 2893
1<BR> 2892 2894
1<BR> 2892 2895
1
<BR> 2892 2896
1<BR> <BR>[ angles ]<BR> 2893
2892 2894 1<BR> 2893 2892
2895
1
<BR> 2893 2892 2896
1<BR> 2894 2892 2895
1<BR> 2894 2892 2896
1<BR> 2895 2892 2896 1</DIV>
<DIV> </DIV>
<DIV>[ dummies4 ]<BR>;
Dummy from
funct
a
b d<BR>5
1 2 3
4 1
0.33333 0.33333 -0.105<BR>[ dummies4 ]<BR>1
2 3 4
5 1
0.33333 0.33333 -0.105<BR>[ dummies4 ]<BR>2
3 4 5
1 1
0.33333 0.33333 -0.105<BR>[ dummies4 ]<BR>3
4 5 1
2 1
0.33333 0.33333 -0.105<BR>[ dummies4 ]<BR>4
5 1 2
3 1
0.33333 0.33333 -0.105</DIV>
<DIV>------------------------------------------</DIV>
<DIV> </DIV>
<DIV>thank you</DIV>
<DIV> </DIV>
<DIV>all your bests</DIV>
<DIV>nanyu</DIV></BODY></HTML>