ibi2010...@iiita.ac.in wrote:
Hello Justin,
After setting up grompp command,i am getting an error "Atoms in the .top
are not numbered consecutively from 1 (rather, atomnr = 1, while at->nr =
1179)".I am heading up step by step taking your aid.
What should i do?How to correct it??
Without seeing the topology, it is hard to say exactly what the problem is, but
the [atoms] section of each [moleculetype] must be (as the error says), numbered
consecutively, starting with 1. In at least one instance, these criteria have
not been met. Note that in the topology, atom numbering is unique to each
[moleculetype] - that is, the atom numbering in the .gro has no bearing on the
numbering in the .top.
-Justin
--
========================================
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list gmx-users@gromacs.org
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 gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
