[gmx-users] add more solvent?
jalemkul at vt.edu
Fri Dec 7 02:24:12 CET 2012
On 12/6/12 8:22 PM, Nur Syafiqah Abdul Ghani wrote:
> Dear Users,
> May I know after do the command
> genbox -cp prot_box.gro -ci solvent.gro -nmol 2000 -cs spc216.gro -p
> control.top -o prot_mix_sol.gro
> the result shows,
> Output configuration contains 1121788 atoms in 367835 residues
> Volume : 11420.4 (nm^3)
> Density : 1007.84 (g/l)
> Number of SOL molecules: 365793
> I need to put the solvent mix with water with ratio approximately 80%
> of solvent : 20% water.
>>From here after i done the calculation its only give 5% of solvent in water.
> Therefore my question is,can i add another -nmol of solvent without
> insert the -cs anymore?
> Hope you guys already facing the same problem like i do.
The best approach is to do it in two steps:
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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