[gmx-users] Atom Names or Atom Types in the force field paramerization

Justin A. Lemkul jalemkul at vt.edu
Mon May 14 20:32:13 CEST 2012

On 5/14/12 2:27 PM, Lara Bunte wrote:
> Hello
> I saw that in my force field parametrization I wrote the atom names and not the atom types in the blocks like bonds, angles and so on.

In what file?

> Could this be a problem? Should I write the atom types in the blocks?

That depends on the answer to the question posed above, but likely if you 
specified something you shouldn't have, there would have been a fatal error 
somewhere along the way.  The requirement of every file is exact, so there's no 
room for the Gromacs programs to interpret what might or might not be present.



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


More information about the gromacs.org_gmx-users mailing list