[gmx-users] tip4p.gro

[Anton Feenstra]

Outi Maija Salo wrote:
> 
> Hi!
> 
> I also wonder why in tip4p.gro the atom types are OW1, HW2, HW3 and MW4
> and not OW, HW1, HW2 and MW as in tip4pgmx.itp. Nowhere else can I find
> these OW1, HW2, HW3 and MW4 atom types...is there something wrong?
> Should I change the names into tip4p.gro?

Names are names and types are types. A .gro file only stores atom
*names* and for mdrun only atom *types* are important. The .itp
(or .top) file stores both names *and* types, and thus makes the
right connection between them.


-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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| ' __   | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
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| (    ) | Dept. of Biophysical Chemistry - University of Groningen  |
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