Thank you Sir for your kind response. If I have understood properly then I have changed in the atomic_ions.lib:
Before!entry.CL.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg
"CL" "Cl-" 0 1 131072 1 17 -1.000000
!entry.CL.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg
"CL" "Cl-" 0 -1 0.0
After
!entry.CL.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg
"CL" "Cl-" 0 1 131072 1 17 -0.800000
!entry.CL.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg
"CL" "Cl-" 0 -1 0.0
But I have got the same charge as before one. What should I do ??
Thanks and Regards,
Saikat Pal
On Saturday, 12 May, 2018, 10:43:44 PM IST, David A Case <david.case.rutgers.edu> wrote:
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 Sun May 13 2018 - 22:00:02 PDT
