[gmx-users] Error: Atoms in the .top are not numbered consecutively
Justin Lemkul
jalemkul at vt.edu
Wed Dec 4 14:48:38 CET 2019
On 12/3/19 9:31 PM, 변진영 wrote:
> Dear All,
>
> I am gromacs beginner and I have gone through the Justing Lemku tutorial
> for KALP_15 in DPPC.
> I have reach the step three and trying to solve the error.
> The command line is:
> $ gmx grompp -f minim_inflategro.mdp -c system_inflated.gro -p topol.top
> -r system_inflated.gro -o system_inflated_em.tpr
>
> And the error message is:
> ERROR 1 [file topol.top, line 31]:
> Atoms in the .top are not numbered consecutively from 1 (rather, atomnr =
> 1, while at->nr = 50)
>
> So I check the topol.top file and think that there is no problem in
> topol.top file
> Is there anything I lost when I prompted the grompp module? I don' t know
> what I missed..
>
> Any idea as to what cause this problem?
This suggests a syntax problem, perhaps introduced by typos or incorrect
positioning of #include statements.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com
==================================================
More information about the gromacs.org_gmx-users
mailing list