[gmx-users] amount of solvent

Justin Lemkul jalemkul at vt.edu
Mon Oct 15 11:50:48 CEST 2012

On 10/14/12 10:41 PM, Nur Syafiqah Abdul Ghani wrote:
> Dear All,
> 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?




Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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