[gmx-users] Step size too small
per.larsson at sbc.su.se
Fri Aug 17 19:02:33 CEST 2007
17 aug 2007 kl. 18.28 skrev Sheyore Omovie:
> Dear gmx-users,
> I have 2 molecules in a box, as usual pdb2gmx saw them as one. i
> edited the .top file to remove the bonds created between the two
> molecules, I also added a distance restraint btw the molecules.
> (The 2 structures have been separately minimized). However, I get
> the ff message for EM run:
> Stepsize too small, or no change in energy.
> Converged to machine precision,
> but not to the requested precision Fmax < 1000
> Double precision normally gives you higher accuracy.
> Steepest Descents converged to machine precision in 15 steps,
> but did not reach the requested Fmax < 1000.
> Potential Energy = 1.0246325e+20
> Maximum force = inf on atom 1
> Norm of force = inf
> I would appreciate any advice on how to fix this.
> See what you’re getting into…before you go there See it!
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users