[gmx-users] Re: grompp 4.0.5 hangs while 3.2.1 works

Kaihsu Tai k at kauha.eu
Fri May 22 12:28:34 CEST 2009

It seems that there was some change in reading the fields 
‘cpp’, ‘include’, and ‘define’ from the .mdp file. Now I 
have set the GMXLIB environment variable rather than relying 
on those .mdp fields and it seems to work. Cheers.

Kaihsu Tai, 2009-05-21 16:07:03+0100:
> I have a system which works with grompp 3.2.1 but grompp 
> 4.0.5 hangs at ‘processing topology...’. Is there 
> something that had changed (say, file format in .top or 
> .itp) that could have caused this? I can supply my 
> topology, conformation, etc. files if necessary for 
> debugging. Cheers.

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