[gmx-users] Simulation of difloromethane

Justin A. Lemkul jalemkul at vt.edu
Fri Nov 7 21:28:03 CET 2008

Polavarapu, Abhigna wrote:
> Hi all,
>           I am just running a test simulation for normal modes. I am unable to create a topology file for diflormethane as gromacs say "unrecognized MOL residue type". I created it manually but now it says " Invalid order for directive moleculetype, file ""topol.top"", line 17". Please tell me how to convert a molecule file with MOL types to gromacs topology and cordinate files.

Something in your topology is out of order ("invalid order for directive..." is 
indicative of that problem).  Search the archives for similar messages and read 
Chapter 5 of the manual thoroughly.

If you need further help, it is nearly impossible to diagnose such a problem 
unless you actually post it to the list.


> Thank you
> abhigna
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list