[gmx-users] genion command

[Saumyak Mukherjee]

Hello Diana,

You may try using the -conc flag in genion program to specify your salt
concentration, along with -nname and -pname flags.

Best wishes,
Saumyak

On 16 May 2017 at 10:18, diana p <diana64mp at gmail.com> wrote:

> Dear gmx users,
> I want to simulate 0.6M CaCL2 aqueous solution. To add the ions I use
> genion command and add 720 CL and 360 Ca ions respectively to the system of
> pure 12568 water molecules.But on running the command genion I get error
> message:
>
> Program genion, VERSION 4.6.5
> Source code file: /build/buildd/gromacs-4.6.5/src/tools/gmx_genion.c,
> line:
> 89
> Fatal error:
> No more replaceable solvent!
>
> How should I add ions in the system.I would be more than pleased if someone
> could guid me.
> Thank You in advance
> --
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-- 
================================
*Saumyak Mukherjee*

Junior Research Fellow
Prof. Biman Bagchi's Group
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore - 560012

Mob : 8017292426
Alternative e-mail : saumyakmukherjee at gmail.com
                                smukherjee at sscu.iisc.ernet.in
================================