Hi,
I am using SHAKE algorithm for Nitrobenzene in oder to account rigid structure of the molecule. But, this ERROR: Shake clusters are connected. I need your kind suggestions in order to solve this. My model details:
group nbz type 3 4 5 6 7 #atoms connected in NB and 3, 4 are ids carbons viz., CN, CA
neighbor 1.0 bin
neigh_modify delay 0 every 1 one 6000
minimize 1.0e-4 1.0e-6 1000 10000
fix 1 all shake 0.0001 20 0 t 3 4 a 4 b 3
Thanking you.
Regards,
Srinivas Tulishetti