On Wed, Aug 31, 2016 at 11:41 AM, Hai Nguyen <nhai.qn.gmail.com> wrote:
> I am not 100% positive about this but you can try to write Python script
> and run parmed (python my.py)
>
> $ cat my.py
>
> import parmed as pmd
> parm = pmd.load_file("old.parm7")
> # suppose your H is 1st atom
> atom = parm.atoms[0]
> # add you stuff here
> atom.name =
> atom.type =
> atom.atomic_number =
> atom.charge =
> parm.save('new.parm7')
>
You also need to change the mass.
atom.mass =
HTH,
Jason
--
Jason M. Swails
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Aug 31 2016 - 09:30:02 PDT
