Dear users,
I would be most thankful for any comment or advice on the following
problems:
1. I'm running GROMACS 4.04 with amber V_4.0. /amber99sb forcefield.
While executing the pdb2gmx command as: pdb2gmx -f 1bgq.pdb -water tip3p
-his
the -his option does not work regardless of the choice in the
protonation state
2. Is there any way to change the protonation state not via an
interacticve mode and thus to enable to run the pdb2gmx in an automatic
way(echo 10 | pdb2gmx ... | -his echo 2 will not work of course)
Thanks a lot
Arik
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