[gmx-users] Maximal nrexcl

cynthiahong1983 cynthiahong1983 at aliyun.com
Tue Jan 21 02:32:21 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 beccame 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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