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

[David Mobley]

Berk,

> 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.

Thanks,
David

> Berk.
>
>
> ________________________________
> Express yourself instantly with MSN Messenger! MSN Messenger
> _______________________________________________
>  gmx-users mailing list    gmx-users at gromacs.org
>  http://www.gromacs.org/mailman/listinfo/gmx-users
>  Please search the archive at http://www.gromacs.org/search before posting!
>  Please don't post (un)subscribe requests to the list. Use the
>  www interface or send it to gmx-users-request at gromacs.org.
>  Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>