[gmx-users] query for energy minimization in solvent
anushritripathi at gmail.com
Thu Nov 17 21:40:49 CET 2011
Yes I m using 4.0.7 version.so for that how could I change the name
On Sat, Nov 5, 2011 at 1:37 AM, Justin A. Lemkul <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 | (540) 231-9080
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