[gmx-users] Stepsize too small, or no change in energy

[Pradip Kumar Biswas]

Hi,

What is your 'emstep'  value in your mdp file? Could you try to rerun 
your system with a low emstep; say with emstep = 0.00001
or else?

pb.


On Jul 18, 2006, at 1:13 AM, Srivastava, Dhiraj (UMC-Student) wrote:

> Hi all
>
>       when i am trying to minimize my structure, i am getting 
> following error.
>
> 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.
>
> writing lowest energy coordinates.
>
> Back Off! I just backed up prodh_em.trr to ./#prodh_em.trr.2#
>
> Back Off! I just backed up prodh_wb.pdb to ./#prodh_wb.pdb.4#
>
> Steepest Descents converged to machine precision in 45 steps,
> but did not reach the requested Fmax < 1000.
> Potential Energy  = -1.8373166e+06
> Maximum force     =  1.5158329e+04 on atom 519
> Norm of force     =  3.1759754e+04
>
>
> i have tried the conjugated gradient, constraint none and also 
> included flexible water but still i am getting the same error.
>
> what should i do to solve this problem?
>
> Thanks in advance for help.
>
> _______________________________________________
> 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.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>
>
--
Pradip K. Biswas, PhD.
Research Associate, Department of Chemistry;
Cleveland State University, Ohio-44115
Phone: 1-216-875-9723
http://comppsi.csuohio.edu/groups/people/biswas.html
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: text/enriched
Size: 1661 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20060718/9b28c23e/attachment.bin>