[gmx-users] Re: amount of solvent

[Dr. Vitaly Chaban]

>
> I would like to do the simulation between water and other solvent.
> One question that i curious to know which is how i want to put the
> amount of solvent, HFIP before i insert the water?
> Its suppose 80% of HFIP and 20% of water.
> But the starting point of my pdb already 1 nmol which only 1 compound of HFIP.
> So how can i insert the other amount of HFIP  before I insert the
> water molecule?
>

You use
genbox -maxsol $NUMBER_OF_MOLECULES



Dr. Vitaly V. Chaban
MEMPHYS - Center for Biomembrane Physics
Department of Physics, Chemistry and Pharmacy
University of Southern Denmark
Campusvej 55, 5230 Odense M, Denmark