[gmx-users] Simulation in octanol as solvent

Mark Abraham mark.abraham at anu.edu.au
Thu Mar 15 08:24:13 CET 2007

> Dear All..
>  i want to add octanol as solvent...bt everytime i give genbox command it
> says 0 solvent molecules added.

>  Reading solute configuration
>  DRG
>  Containing 68 atoms in 1 residues

>  Output configuration contains 4172 atoms in 153 residues
>  Volume                 :     58.7777 (nm^3)
>  Density                :      541.15 (g/l)
>  Number of SOL molecules:      0

This doesn't say that zero solvent molecules were added. It says zero
molecules named "SOL" were added. I surmise that your octanol molecules in
your box do not have residue names of "SOL". Actually it looks like you
have generated a solvent box... using a visualization program before
posting might have been a good idea :-)


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