[gmx-users] ligand topology problem in 3.3 (problems in delivering this mail)

[Luca Mollica]

Dear David ( ML users too ...)

thanx for the answer ... and obviously sorry for the delay, but the 
mailserver of the ML subscribed address had some problems.
Here you are some relevant parts of the ligand topology file:

1. This is the end of the part that does not give any errors:


[ angles ]
; ai  aj  ak  fu    c0, c1, ...
   1   2   3   1    111.0       460.2    111.0       460.2 ;   C24   
C4  C25   
   1   2   4   1    111.0       460.2    111.0       460.2 ;   C24   
C4   C5   
   1   2  33   1    109.5       397.5    109.5       397.5 ;   C24   
C4   C3   
   3   2   4   1    111.0       460.2    111.0       460.2 ;   C25   
C4   C5   
   3   2  33   1    109.5       397.5    109.5       397.5 ;   C25   
C4   C3   
   4   2  33   1    109.5       397.5    109.5       397.5 ;    C5   
C4   C3   
   2   4   5   1    111.0       460.2    111.0       460.2 ;    C4   
C5   C6   
   2   4  29   1    111.0       460.2    111.0       460.2 ;    C4   
C5  C10   
   5   4  29   1    111.0       460.2    111.0       460.2 ;    C6   
C5  C10   


.....


38  39  40   1    117.0       502.1    117.0       502.1 ;   C31  C32  
O33   
  38  39  41   1    117.0       502.1    117.0       502.1 ;   C31  
C32  O32   
  40  39  41   1    126.0       502.1    126.0       502.1 ;   O33  
C32  O32   


2. And this is the region that gives the errors :


[ dihedrals ]
; ai  aj  ak  al  fu    c0, c1, m, ...
  25  24  26  27   2      0.0 2448.6 0      0.0 2448.6 0 ; imp   C12  
C13  C11  O11
  18  17  20  19   2      0.0 1673.6 0      0.0 1673.6 0 ; imp   C33  
C21  O34  O35   
  24   9  23  25   2      0.0 1673.6 0      0.0 1673.6 0 ; imp   C13  
C14  C18  C12   
  26  25  28  27   2      0.0 1673.6 0      0.0 1673.6 0 ; imp   C11  
C12   C9  O11   
  35  34  37  36   2      0.0 1673.6 0      0.0 1673.6 0 ; imp   C29   
O3  C30  O29   
  39  38  41  40   2      0.0 1673.6 0      0.0 1673.6 0 ; imp   C32  
C31  O32  O33   
   2   1   3   4   2     35.3  836.8 0     35.3  836.8 0 ; imp    C4  
C24  C25   C5   
   4   2   5  29   2     35.3  836.8 0     35.3  836.8 0 ; imp    C5   
C4   C6  C10   
   7   6   9   8   2     35.3  836.8 0     35.3  836.8 0 ; imp    C8   
C7  C14  C26   
 




-----------------------------------------------------------------------------

Luca Mollica
ZRL-IBM Research Center
Saumerstrasse 4
8803, Rueschlikon (Zurich)
CH

Tel: 0041 - 447248217

email:        YLU at zurich.ibm.com 
email(alt): ZRLYLU at ch.ibm.com 
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