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

[Lara Bunte]

Hi Justin

In my flamol.rtp file that I create in my force field order CHARMM27

Greetings
Lara





----- Ursprüngliche Message -----
Von: Justin A. Lemkul <jalemkul at vt.edu>
An: Lara Bunte <lara.bunte at yahoo.de>; Discussion list for GROMACS users <gmx-users at gromacs.org>
CC: 
Gesendet: 20:32 Montag, 14.Mai 2012
Betreff: Re: [gmx-users] Atom Names or Atom Types in the force field paramerization



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

-- 
========================================

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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