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Just thought I should provide some further information ....<br><br>
Here is some sections of what I have added to the .rtp file
.....<br><br>
<font face="Courier New, Courier">[ CHD ]<br>
[ atoms ]<br>
; name type charge chargegroup<br>
C18 CH3
0.000 0<br>
C13 CB
0.000 1<br>
C12 CH1
0.150 2<br>
O12 OA
-0.548 2<br>
H12 HO
0.398 2<br>
</font>.....<br>
<font face="Courier New, Courier"> [ bonds ]<br>
;atom1 atom2<br>
C18 C13<br>
C13 C12<br>
C13 C14<br>
C13 C17<br>
C12 O12<br>
O12 H12<br>
</font>........<br><br>
There is nothing specifically defined in terms of bonds etc. This I
was assuming that it would pull from the ff*nb.itp file.<br><br>
When I process the pdb file for this residue, this is what the .top file
looks like ......<br><br>
..................<br>
<font face="Courier New, Courier">[ moleculetype ]<br>
; Name
nrexcl<br>
Protein
3<br><br>
[ atoms ]<br>
; nr type resnr
residue atom cgnr
charge mass
typeB chargeB massB<br>
1
CH3 1
CHD C18
1
0 15.035 ; qtot 0<br>
2
CB 1
CHD C13
2
0 12.011 ; qtot 0<br>
3
CH1 1
CHD C12
3 0.15
13.019 ; qtot 0.15<br>
4
OA 1
CHD O12
3 -0.548 15.9994 ;
qtot -0.398<br>
5
HO 1
CHD H12
3 0.398
1.008 ; qtot 0<br>
</font>.....................<br>
<font face="Courier New, Courier">[ bonds ]<br>
; ai aj
funct
c0
c1
c2
c3<br>
1 2 1
<br>
2 3 1
<br>
2 22 1
<br>
2 25 1
<br>
3 4 1
<br>
</font>................<br>
<font face="Courier New, Courier">[ pairs ]<br>
; ai aj
funct
c0
c1
c2
c3<br>
1 4 1
<br>
1 6 1
<br>
1 21 1
<br>
1 23 1
<br>
1 24 1
<br>
</font>.................<br>
<font face="Courier New, Courier">[ angles ]<br>
; ai aj ak
funct
c0
c1
c2
c3<br>
1 2
3 1 <br>
1 2
22 1 <br>
1 2
25 1 <br>
3 2
22 1 <br>
3 2
25 1 <br>
</font>...............<br>
<font face="Courier New, Courier">[ dihedrals ]<br>
; ai aj ak al
funct
c0
c1
c2
c3
c4
c5<br>
1 2
3 4 1 <br>
1 2
22 21 1 <br>
1 2
25 24 1 <br>
2 3
4 5 1 <br>
2 3
6 7 1 <br>
</font>..................<br>
<font face="Courier New, Courier">; Include Position restraint file<br>
#ifdef POSRES<br>
#include "posre.itp"<br>
#endif<br>
</font>....................<br><br>
Therefore it gets correct where all the bonds are, angles etc.
However, it has left out the details of how long they are, force
constants etc. As I said in the previous email, I assumed that
these would all be inserted into the .top file to then be subsequently
used by the rest of the software. If this isn't the case, then I
don't actually have a problem at all then, was just expecting something
else.<br><br>
Catch ya,<br>
<x-sigsep><p></x-sigsep>
<b>Dr. Dallas Warren<br>
</b><i>Research Fellow<br>
</i>Department of Pharmaceutical Biology and Pharmacology<br>
Victorian College of Pharmacy<br>
Monash University<br>
<font color="#0000FF"><u>dallas.warren@vcp.monash.edu.au<br>
</u></font>+61 3 9903 9076</html>