[gmx-users] Maximal nrexcl

cynthiahong1983 cynthiahong1983 at aliyun.com
Tue Jan 21 02:29:16 CET 2014

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?



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