[gmx-users] Maximal nrexcl
cynthiahong1983 at aliyun.com
Tue Jan 21 02:32:21 CET 2014
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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