[gmx-users] lipid.itp and GROMACS versions

[Anton Feenstra]

Luca Mollica wrote:
> Dear all users,
> 
> I've encountered a problem trying to simulate a protein-membrane simulation.
[...]
> Then, not including the lipid.itp file, the grompp operation was no longer 
> interrupted and I had success with my simulation.
> 
> Does anyone have ny kind of suggestion for this problem? Could it be related 
> to different GROMACS versions? How is it possible to solve the problem??

There have been checks added to grompp which deal with multiple definitions of
atom types and/or atom types devided over separate sections (these generally
occur when using 'lipid.itp'). This was discussed in length on the list quite
a while back, there were some problematic issues that were fixed in grompp.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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