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

[Erik Lindahl]

Hi,

[ stuff deleted ]
>
> 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

This was covered a couple of days ago - there should only be two  
parameters in each state for an improper. Daan sent out a mail that  
PRODRG has been updated, or you can edit your topologies manually. In  
this case the line above should be:

25   24   26   27   2  0.0  2448.6   0.0    2448.6

And no, it won't have caused any errors in 3.2.1 unless you were  
doing free energy runs.

Cheers,

Erik


-----------------------------------------------------------
Erik Lindahl  <lindahl at sbc.su.se>
Assistant Professor, Stockholm Bioinformatics Center
Stockholm University, SE 106 91 Stockholm
Phone: +46 8 5537 8564     Fax: +46 8 5537 8214




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