[gmx-users] Both Steepest and Conjugate didn't converge

[Tsjerk Wassenaar]

Hi Prettina,

You want l-bfgs (undercaps L), not 1-bfgs. Besides, l-bfgs was not yet
available in 3.1.4. Try a later version for that. But I remember that you
want to start and MD-run. Then forget about full convergence of energy
minimization. Just start your run from the structure obtained using steepest
descend. If the potential energy is well negative (as it was IIRC) it should
not be a problem.

Cheers,

Tsjerk

On 2/11/06, Prettina Anto_Louis <pretti_louis at krify.com> wrote:
>
> Hello Mr. Tim,
>
>           I tried as per your guidance but with Gromacs 3.1.4 I got the
> following error:
>
>
>
> ERROR: invalid enum '1-bfgs' for variable integrator, using 'md'
> Next time use one of: 'md' 'steep' 'cg' 'bd' 'sd' 'nm'
>
>     The em.mdp file which i used had the following parameters:
>
> cpp                 =  /lib/cpp
> define              =  -DFLEXIBLE
> constraints         =  none
> integrator          =  1-bfgs
> nsteps              =  10000
>
> ;
> ;       Energy minimizing stuff
> ;
> emtol               =  2000
> emstep              =  0.01
>
> nstcomm             =  1
> ns_type             =  simple
> rlist               =  1
> rcoulomb            =  1.0
> rvdw                =  1.0
> Tcoupl              =  no
> Pcoupl              =  no
> gen_vel             =  no
>
> ================
>
>
>
>     sir, please let me know, am i going wrong somewhere.
>
>
>
>  Thanks in advance
>
>
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> With prayers,
> prettina
>
>
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--

Tsjerk A. Wassenaar, M.Sc.
Groningen Biomolecular Sciences and Biotechnology Institute (GBB)
Dept. of Biophysical Chemistry
University of Groningen
Nijenborgh 4
9747AG Groningen, The Netherlands
+31 50 363 4336
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