burisch at bph.rub.de
Wed Dec 21 18:51:56 CET 2005
Tamas Horvath wrote:
> Of course I can, but the only way to do that is to capture the pdb2gmx or
> grompp output as it seems...
it is also in the itp/top-File!
grep qtot protein.itp | tail -n 1
and then proceed with awk or perl or something like that.
Perhaps you should not only neutralise the system, but rather create a
physiological ion concentration (which you can calculate of course
from the system charge and the number of SOL molecules).
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