[gmx-users] xtal-water

nesanfor at criba.edu.ar nesanfor at criba.edu.ar
Fri Mar 15 17:07:50 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 I 
run the genbox with -cs -cp -ci an the option -nmol N  -try 30

Mi questions are:

a) As it seems that I have no guarantee that all the xtal-W will be set... (Is 
this right or wrong?)

b) ... is there any other way to include the xtal-W in the solvation box?

c) How can I manage to build a box with a cosolvent (say DMSO)?

Thank you in advance.



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