[gmx-users] Maximal nrexcl

[cynthiahong1983]

Dear All,


Does anyone know whether there is a maximal limit for nrexcl?


I tried to calculate the intermolecular energy 
between polymeric molecules through "mdrun -rerun" and a large "nrexcl".
 But when the molecule becomes very long e.g. having ~ 20 bonds in the 
backbone and I set nrexcl = 20 , grompp became very slowly and just 
terminated in error like "4210 terminated" (the number changed each time
 when it failed.)


Someone ever met with similar situations?


Thanks


Bingster