[gmx-users] Adding hydrogen atom to specific Glu/Asp carboxyl oxygen atom

Dawid das addiw7 at googlemail.com
Wed Nov 9 12:23:38 CET 2016

Dear Gromacs Experts,

I know how to specify which Glu/Asp residues are to be
protonated/deprotonated with
pdb2gmx tool. However, I do not like that the hydrogen is added to one of
the oxygen atoms
of carboxyl moiety. I would like it to be found on the other oxygen. Is
there any other way
except modifying the *top file by hand?

Best regards,

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