[gmx-users] Energy Minimisation

[Pandya, Akash]

Hi all,

I have used the steepest descent method to minimise my system. It kept saying certain water molecules could not be settled but it still managed to reached the maximum force. Then I used the Conjugate gradient method and I get this error message. Can someday please tell me how I would check and ultimately get rid of the bad contacts.

Fatal error:
The coordinates could not be constrained. Minimizer 'cg' can not handle
constraint failures, use minimizer 'steep' before using 'cg'.



Akash