[gmx-users] Sulfonamide topology

[paolo c]

Dear gromacs users,
 
I'm running simulations of Human Carbonic Anhydrase II complexed with trifluoromethane - sulfonamide. Ligand topology was generated with PRODRG server but every simulation crashes at the same point, when forces on ligand become exceedingly big and a "singular matrix" error message comes out.
 
Everything is ok without sulfonamide... 
 
Can this be related to my generated ligand topology? 
Has anyone experienced this kind of problem and worked it out?   
Is some other topology for sulfonamides available?
 
thanks
best regards
 
Paolo Cerri

		
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