[gmx-users] Fmax consistently on same atom

David spoel at xray.bmc.uu.se
Wed Jul 27 21:43:15 CEST 2005

On Wed, 2005-07-27 at 20:12 +0100, Joanne Hanna wrote:
> Hi
> Can someone tell me if it is bad, or what the implications are of the
> highest value of Fmax in an em or md being consistently on the same
> atom, in my case the N of the NH2 of AMP. The structure looks okay as
> does the potential energy i think:
> Potential Energy  = -3.4637453e+04
> Maximum force     =  1.2780455e+03 on atom 5259
> Norm of force     =  2.9982839e+03
> Any feedback is greatly appreciated.
this force is not extreme for a dynamics run. By the way maybe you have
to add one to the number and it is a H in a H-Bond.

What counts is not the force on an atom but on a group (i.e. the NH2
> Jo
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

More information about the gromacs.org_gmx-users mailing list