Subhrangshu Supakar wrote:
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:
genion -h is your friend.
check the -rmin option.
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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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
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