[gmx-users] (no subject)

T.A.Wassenaar T.A.Wassenaar at rug.nl
Mon Mar 21 23:05:37 CET 2005

Hi Bala,

Did you happen to do one of those energy maximization 
runs? Where forces and energy go to infinity? I would 
guess it's not ok, and you should not proceed before you 
know more. Check the energy output from the minimization. 
If it is very high, there's probably something wrong with 
the topology.

Hope it helps,


On 21 Mar 2005 18:34:49 -0000
  "balamurugan r" <biobee at rediffmail.com> wrote:
> Sir,
> I have a protein which has 165 residues and i have run 
>Energy minimization using steep integrator that converged 
>to machine precision in about 21 steps with solvent.
> Then i went on with cg integrator, I had no problems in 
>running but i got a result stating polak-Riebiere 
>conjugate gradient converged to machine precision in -1 
>steps but didnot reach the requested Fmax < 2000
> Is the process ok?
> Can I move ahead?
> Please suggest me ..
> Thank you 
> bala

More information about the gromacs.org_gmx-users mailing list