[gmx-users] Two [ dihedrals ] Sections in Topology

Lara Bunte lara.bunte at yahoo.de
Tue Mar 6 20:15:47 CET 2012


Hi

After pdb2gmx I got two [ dihedrals ] sections in the topology file. 


[ dihedrals ]
  ai    aj    ak    al funct            c0            c1            c2            c3            c4            c5
    2     1    19     8     5
    6     8     9    10     5
    6     8    19     1     5

[ dihedrals ]
  ai    aj    ak    al funct            c0            c1            c2            c3
   1     8     6     4     2    180   100
   1     2     4     5     2    180   100
   1    10    11    13     2    180   100


Why is pdb2gmx doing this? I commented the first block out. Is this allowed?

Greetings
Lara



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