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 <[email protected] <mailto:[email protected]>> 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 ========================================-- gmx-users mailing list [email protected]<mailto:[email protected]> http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected] <mailto:[email protected]>. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
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