[gmx-users] query for energy minimization in solvent
Mark.Abraham at anu.edu.au
Fri Nov 18 15:24:54 CET 2011
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
You used it in your [molecules] section. Change it to what it should be,
> 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 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
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