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

[Justin A. Lemkul]

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

-- 
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Justin A. Lemkul, Ph.D.
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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