[gmx-users] query for energy minimization in solvent

[Mark Abraham]

On 18/11/2011 7:40 AM, Anushree Tripathi wrote:
> Yes I m using 4.0.7 version.so for that how could I change the name 
> accordingly.

You used it in your [molecules] section. Change it to what it should be, 
per ions.itp.

Mark

>
> On Sat, Nov 5, 2011 at 1:37 AM, Justin A. Lemkul <jalemkul at vt.edu 
> <mailto:jalemkul at vt.edu>> wrote:
>
>
>
>     Anushree Tripathi wrote:
>
>         when i run the given command i.e,
>
>         grompp -f minim.mdp -c 1AKI_solv_ions.gro -p topol.top -o em.tpr
>         It is showing fatal error:No such molecule type NA.
>         How could I troubleshoot this problem?
>
>
>     Ion naming is listed in ions.itp - the "NA" name works for all
>     force fields in the Gromacs 4.5.x series.  Older versions had
>     force field-specific naming so you will have to change the name
>     accordingly if you're using one of these versions.
>
>     -Justin
>
>     -- 
>     ========================================
>
>     Justin A. Lemkul
>     Ph.D. Candidate
>     ICTAS Doctoral Scholar
>     MILES-IGERT Trainee
>     Department of Biochemistry
>     Virginia Tech
>     Blacksburg, VA
>     jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
>     http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
>     ========================================
>     -- 
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