[gmx-users] Maximal nrexcl
cynthiahong1983 at aliyun.com
Tue Jan 21 02:29:16 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 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?
More information about the gromacs.org_gmx-users