Hi Nur, 80:20 is equal to four liters to one. One liter of water is 55.4 mole. If you know how many moles of the other goes into four liters, divide the number by 55.4 and you know how many you need to add per water molecule. Then multiply by the number of water molecules to know the number of molecules to ADD. If you're going to replace, you have to make a correction. But it's pretty straightforward math.
Cheers, Tsjerk On Wed, Dec 5, 2012 at 4:20 AM, Nur Syafiqah Abdul Ghani <pqah...@gmail.com>wrote: > Hi guys, > > I'm doing simulation with mix-solvent which is hexafluoroisopropaonol > and water and it needs percentage v/v.The percentage for the ration is > 80% of hfip and 20% water.. > I already put the solvent by using using the command > > genbox -cp protein_box.gro -ci hfi.gro -nmol 1000 -cs spc216.gro -p > control.top -o protein_mix.gro > > So,i already got the value and my question is,how i want to calculate > the percentage of the ratio to make sure the % is the one that i want? > > -- > Best Regards, > > Nur Syafiqah Abdul Ghani, > Theoretical and Computational Chemistry Laboratory, > Department of Chemistry, > Faculty of Science, > Universiti Putra Malaysia, > 43400 Serdang, > Selangor. > 013-7188131 > alternative email : syafiqahabdulgh...@gmail.com > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- Tsjerk A. Wassenaar, Ph.D. post-doctoral researcher Biocomputing Group Department of Biological Sciences 2500 University Drive NW Calgary, AB T2N 1N4 Canada -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
