[gmx-users] how to write the correct top file for membrane protein system?

Mark Abraham mark.abraham at anu.edu.au
Sun Nov 25 13:57:30 CET 2007

> Dear Justin,
> Thanks for you quickly reply.
> I have tried before to comment out the section of [ defaults ] in the next
> itp file, but still too many warnings and final crashed.
> And i think it would not be the best method to solve this problem, because
> i
> have to use ffgmx.itp to deal with DPPC.
> Is there any other method i can try?

Don't mix forcefields unless you already have hard evidence that this
combination works - and I'm not aware of any. The link Justin provided
warns you about that. You need to find a force field that has parameters
optimized that suit your system. Mixing anything else is about 99% likely
to make an expensive (and poor) random number generator.


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