On Sat, May 12, 2018, Saikat Pal wrote:
> I want to change the charge of the chlorine ion. Please Guide me.
Charges are stored in the CHARGES section of the prmtop file, multiplied by
18.223. Use a text editor to make a change.
OR, you can edit $AMBERHOME/dat/leap/lib/atomic_ions.lib, find the
section on the chloride ion, and make the change you want.
First option will only affect the system whose prmtop file you change.
The second option will affect any prmtop file constructed after the
change.
....dac
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Received on Sat May 12 2018 - 10:30:03 PDT
