[gmx-users] Re: gmx ff all H again

Alan Wilter Sousa da Silva alan at lncc.br
Thu Feb 24 17:01:48 CET 2005

David wrote:
> remove K from ions.itp

Thanks. It's a solution. But it leads me to more questions:

- Will that be done for next release?
- K ions works fine with ff=gmx (4), removing it and such ff won't work 
with K ions anymore.

So I went inside code (3.2.1) but I didn't go further. Stopped at
grompp.c: I found only 'scheck' instead of 'check' at line 562; and
toputil.c: I wasn't able to find out, at first, why between lines 55 an 65
it fails for ff=5 but not to ff=4. So I compared ffgmx.atp x ffgmx2.atp 
and ffgmxnb.itp x ffgmx2nb.itp files and copy all about K from one to 
other and finally it work out.
I hope that it would be a better solution.

Thank you very much again. Sometimes I got lazy to go further...


Alan Wilter Sousa da Silva
Projeto BioPAUA - HP/LNCC
Petrópolis (RJ), Brasil

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