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<td width=100%><font size=3>Dear David ( ML users too ...)<br>
<br>
thanx for the answer ... and obviously sorry for the delay,
but the mailserver of the ML subscribed address had some problems.</font>
<br><font size=3>Here you are some relevant parts of the ligand topology file:<br>
<br>
1. This is the end of the part that does not give any errors:<br>
<br>
<br>
[ angles ]<br>
; ai aj ak fu c0, c1, ...<br>
1 2 3 1 111.0 460.2 111.0 460.2 ; C24 <br>
C4 C25 <br>
1 2 4 1 111.0 460.2 111.0 460.2 ; C24 <br>
C4 C5 <br>
1 2 33 1 109.5 397.5 109.5 397.5 ; C24 <br>
C4 C3 <br>
3 2 4 1 111.0 460.2 111.0 460.2 ; C25 <br>
C4 C5 <br>
3 2 33 1 109.5 397.5 109.5 397.5 ; C25 <br>
C4 C3 <br>
4 2 33 1 109.5 397.5 109.5 397.5 ; C5 <br>
C4 C3 <br>
2 4 5 1 111.0 460.2 111.0 460.2 ; C4 <br>
C5 C6 <br>
2 4 29 1 111.0 460.2 111.0 460.2 ; C4 <br>
C5 C10 <br>
5 4 29 1 111.0 460.2 111.0 460.2 ; C6 <br>
C5 C10 <br>
<br>
<br>
.....<br>
<br>
<br>
38 39 40 1 117.0 502.1 117.0 502.1 ; C31 C32 <br>
O33 <br>
38 39 41 1 117.0 502.1 117.0 502.1 ; C31 <br>
C32 O32 <br>
40 39 41 1 126.0 502.1 126.0 502.1 ; O33 <br>
C32 O32 <br>
<br>
<br>
2. And this is the region that gives the errors :<br>
<br>
<br>
[ dihedrals ]<br>
; ai aj ak al fu c0, c1, m, ...<br>
25 24 26 27 2 0.0 2448.6 0 0.0 2448.6 0 ; imp C12 <br>
C13 C11 O11<br>
18 17 20 19 2 0.0 1673.6 0 0.0 1673.6 0 ; imp C33 <br>
C21 O34 O35 <br>
24 9 23 25 2 0.0 1673.6 0 0.0 1673.6 0 ; imp C13 <br>
C14 C18 C12 <br>
26 25 28 27 2 0.0 1673.6 0 0.0 1673.6 0 ; imp C11 <br>
C12 C9 O11 <br>
35 34 37 36 2 0.0 1673.6 0 0.0 1673.6 0 ; imp C29 <br>
O3 C30 O29 <br>
39 38 41 40 2 0.0 1673.6 0 0.0 1673.6 0 ; imp C32 <br>
C31 O32 O33 <br>
2 1 3 4 2 35.3 836.8 0 35.3 836.8 0 ; imp C4 <br>
C24 C25 C5 <br>
4 2 5 29 2 35.3 836.8 0 35.3 836.8 0 ; imp C5 <br>
C4 C6 C10 <br>
7 6 9 8 2 35.3 836.8 0 35.3 836.8 0 ; imp C8 <br>
C7 C14 C26 <br>
<br>
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<br>
<br><font size=2 face="sans-serif">-----------------------------------------------------------------------------<br>
<br>
Luca Mollica<br>
ZRL-IBM Research Center<br>
Saumerstrasse 4<br>
8803, Rueschlikon (Zurich)<br>
CH<br>
<br>
Tel: 0041 - 447248217<br>
<br>
email: YLU@zurich.ibm.com <br>
email(alt): ZRLYLU@ch.ibm.com <br>
</font>