[gmx-users] Re: itp file

Vitaly V. Chaban vvchaban at gmail.com
Mon Aug 10 23:39:49 CEST 2009


The idea is the same. Some directive is not at its place. I cannot say
which is exactly because I don't see all the picture with your
topology file (+included files). Write the sequence of directives as
they go in .top (+included .itp) and then we will see what sections
must be shifted or maybe just swapped.


On Tue, Aug 11, 2009 at 12:34 AM, Jamie Seyed<jamie.seyed at gmail.com> wrote:
> Hi Vitaly,
> When I add it back, I got the old error
> -----------
> Program grompp, Version 4.0.5
> Source Code file: topio.c, line: 415
> Fatal error:
> Syntax error-File ffoplsaa.itp, line 18
> last line read:
> '[defaults]'
> Invalid order for directive defaults
> -----------
> Now do you have any idea??? I appreciate your help/Jamie
> On Mon, Aug 10, 2009 at 5:22 PM, Jamie Seyed <jamie.seyed at gmail.com> wrote:
>> Hi Vitaly,
>> I did it because I read from
>> http://oldwiki.gromacs.org/index.php/Errors#Found_a_second_defaults_directive_file
>> that says:
>> "One solution is to simply comment out (or delete) the lines of code out
>> in the file where it is included for the second time i.e., ..". So if it is
>> the case I am going to undo it to see what happens... I will let you know.
>> Thanks/Jamie
>> On Mon, Aug 10, 2009 at 5:05 PM, Vitaly V. Chaban <vvchaban at gmail.com>
>> wrote:
>>> Why did you comment out [defaults] in ffoplsaa.itp? The general idea
>>> is that the sections in the resulting topology file (after including
>>> #include's) must be placed in the strict order.

More information about the gromacs.org_gmx-users mailing list