[gmx-users] No such moleculetype Na

swatik at ncbs.res.in swatik at ncbs.res.in
Wed Apr 22 10:14:18 CEST 2009

Hi Tsjerk,
Thanks for your reply. ions.itp is already included in topology file.
However after you mentioned I checked the ions.itp file. But I think it
defines molecule type only for gromacs force fields and the OPLS force
field. The headers are only these three
#ifdef _FF_GROMACS
#ifdef _FF_GROMOS96
#ifdef _FF_OPLS
Is this a problem with my GROMACS installation? Kindly advice.

> Hi Swati,
>> Fatal error:
>> No such moleculetype Na
>> But the atom type is present in ffamber03.rtp. I tried changing the atom
>> name to NA and Na+. But I still get similar error. Kindly help.
> It doesn't complain about the atom type, but about the moleculetype.
> Did you #include "ions.itp"? That file contains the moleculetype
> definitions for a series of ions, including Na/NA/NA+. The naming
> depends on the force field.
> Cheers,
> Tsjerk
> --
> Tsjerk A. Wassenaar, Ph.D.
> Junior UD (post-doc)
> Biomolecular NMR, Bijvoet Center
> Utrecht University
> Padualaan 8
> 3584 CH Utrecht
> The Netherlands
> P: +31-30-2539931
> F: +31-30-2537623
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