[gmx-users] Fatal error: Invalid order for directive moleculetype
gmx3 at hotmail.com
Wed Aug 4 14:21:15 CEST 2004
>From: Gary <gromacs_newbie at yahoo.com>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] Fatal error: Invalid order for directive moleculetype
>Date: Wed, 4 Aug 2004 04:56:06 -0700 (PDT)
>I keep on getting the error:
>Fatal error: Invalid order for directive moleculetype,
>file ""sh.top"", line 1
>Which refers to:
> [ moleculetype ]
> ;name nrexcl
>I generated the file with PRODRG. Why would it be
>incorrect to start a .top file with [ moleculetype ]?
This is described in the Topologies section of the manual.
You need to define atomtypes and some other things
before you can define a moleculetype.
Including a forcefield is probably what you need to do.
The first line of your top file should be for instance:
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