[gmx-users] using 'genbox' for adding solvent
kgp.amit at gmail.com
Mon Sep 21 03:35:00 CEST 2009
I have been trying to insert a fixed no. of water molecules in my system. I
first tried the -cp -cs options and could insert some water molecules. But I
still need to insert few more water molecules and for that i tried using
the -nmol -ci option. I made a file named "insert.gro" which has a single
water molecule with the right volume associated with it.
But this option gave a segmentation fault and i am not sure why its doing
that? May be there's not enough space for additional water but it should not
give a segmentation fault for that reason. Is there something wrong with my
The insert.gro looks like the following
1SOL OW 1 .130 .128 .113
1SOL HW1 2 .037 .126 .150
1SOL HW2 3 .131 .089 .021
0.31034 0.31034 0.31034
I also tried various other box (larger) sizes for this but it didnt help.
Thank you in advance.
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