[gmx-users] swissparm .itp problems

Parker de Waal Parker.deWaal at vai.org
Sun Sep 27 22:40:46 CEST 2015

Hi Everyone,

When trying to load parameters from swissparm for the small molecule ergotamine the following error occurs:

Program grompp, VERSION 4.5.5
Source code file: /tmp/build/gromacs-4.5.5/src/kernel/topio.c, line: 656

Fatal error:
Syntax error - File ERM.itp, line 7
Last line read:
'[ atomtypes ] '
Invalid order for directive atomtypes
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

The ERM.itp file from swissparm can be found here: https://gist.github.com/anonymous/012a3190f63efa03a045
Additionally my topol.top can be found here: https://gist.github.com/anonymous/9c2a07b5621588329ca1

Has anyone experienced this before?


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