[gmx-users] Energy Minimisation

[Mark Abraham]

Hi,

Please read the advice on system preparation on the GROMACS webpage. You
probably have clashing atoms or missing atoms (check all the warnings!)

Mark

On Tue, 6 Jun 2017 20:19 Pandya, Akash <akash.pandya.15 at ucl.ac.uk> wrote:

> 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
>
>
>
>
>
>
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