[gmx-users] genion problem: is replacing 84 water molecules instead of 200
Subhrangshu Supakar
ssupakar at gmail.com
Thu Apr 3 15:57:01 CEST 2008
Hi All !!
I have defined my own system which contains 200 water molecules, which I can
see in the .gro file. Then I created the .tpr file for 200 steps to steep.
In the confout file I can again see the 200 water molecules. But When I am
trying to replace the 200 water molecules with 200 Na+ GROMACS is
complaining:
Replacing solvent molecule 144 (atom 4632) with Na
Replacing solvent molecule 193 (atom 4779) with Na
Replacing solvent molecule 49 (atom 4347) with Na
Replacing solvent molecule 84 (atom 4452) with Na
-------------------------------------------------------
Program genion, VERSION 3.3.2
Source code file: gmx_genion.c, line: 84
Fatal error:
No more replaceable solvent!
-------------------------------------------------------
It is replacing 84 water molecules only (I used genion for this)
Can any body help me?
Thanx in advance.
Subhrangshu Supakar
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