[gmx-users] Fatal error: Invalid order for directive moleculetype

[Anton Feenstra]

Gary wrote:

> Hi All,
> 
> I keep on getting the error:
> 
> Fatal error: Invalid order for directive moleculetype,
> file ""sh.top"", line 1
> 
> Which refers to:
> 
>  [ moleculetype ]
>  ;name nrexcl
> UNK      3
> 
> I generated the file with PRODRG.  Why would it be
> incorrect to start a .top file with [ moleculetype ]?

A moleculetype entry describes a molecule in terms of atoms, bonds,
angles etc. These atoms, bonds etc need first be defined in corresponding
[ *types ] directives. Normally, that is done in .itp files that define
a certain forcefield, e.g. ffG43a1.itp for Gromos, or ffgmx.itp for the
(old and deprecated) Gromacs forcefield.

Check the online pdf manual, chapters on topologies and forcefields.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
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