[gmx-users] No such moleculetype

Jordan Wolfson jordan.wolfson at stonybrook.edu
Sat Aug 29 10:59:05 CEST 2015


In my experience when I have recieved a no such molecule type error it is
because, like it says in the manual, there is no definition for the
specified molecule in the .top or .itp file associated. I have never
personally used or seen the molecule abbreviated as IMN so while it might
or might not be defined in your topology file(s) it is also possible that
gromacs does not recognize this IMN molecule because it is not defined in
the .rtp file associated with the force field you are using. If what I just
previously mentioned in the source of the problem it is possible you will
have to add a new entry for IMN in the .rtp file. In this case you will
need additional information that can be found on the gromacs website by
simply searching in Google gromacs how to add a new residue.

Hope this helps,


On Saturday, August 29, 2015, elham tazikeh <elham.tazikeh at gmail.com> wrote:

> Dear GMX users
> i d simulated *Indometacin* on Human Serum Albumin by Gromacs 4.5
> in *ions.tpr* process i encountered with the below error:
> *Program grompp, VERSION 4.5.3Source code file: toppush.c, line: 1987*
> *Fatal error:No such moleculetype IMNFor more information and tips for
> troubleshooting, please check the GROMACSwebsite at
> http://www.gromacs.org/Documentation/Errors
> <http://www.gromacs.org/Documentation/Errors>*
> i ve  checked my files (sol.gro  or topol.top) that seen added IMN
> molecules to them
> is there any relationship between my gromacs version with this issue or not
> i really appriciate for any help
> elham
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