[gmx-users] minimization -- bugzilla or general advice?

David Mobley dmobley at gmail.com
Thu Mar 27 14:41:12 CET 2008


> The problem could be in the constraints.
> Gromacs 3 constrains the forces during EM by adding c*f to the coordinates,
> constraining those and then dividing the constraint displacement by c.
> This limits the accuracy.
> In Gromacs 4 I have implemented force constraining for LINCS and SETTLE.
> This seems to improve the accuracy a lot.

I'm running without constraints. Can you explain in a little more
detail what you mean here? c*f, where c is what? Why is this done? I
know "to constrain the forces" but it's not clear to me what the
incentive is.

> Could you check if using Gromacs 4 solves your problems?

I'll check and see.


> Berk.
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