[gmx-users] xtal-water

nesanfor at criba.edu.ar nesanfor at criba.edu.ar
Fri Mar 15 19:47:33 CET 2002


> >    I am trying to solvate a molecule wich was resolved vy x-ray diffraction 
> >with N cristallographic waters. To include those water in the solvation box 
> >run the genbox with -cs -cp -ci an the option -nmol N  -try 30
> 1st. leave the xtal water in. pdb2gmx will generate hydrogen positions for
> them that you can optimize with energy minimization. Then add waters with
> genbox.

   In order to behave as spc model I should name the xtal-W as HOH or H2OE to 
behave as spce... Right?



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