[gmx-users] add more solvent?
Nur Syafiqah Abdul Ghani
pqah123 at gmail.com
Fri Dec 7 02:22:39 CET 2012
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.
Nur Syafiqah Abdul Ghani,
Theoretical and Computational Chemistry Laboratory,
Department of Chemistry,
Faculty of Science,
Universiti Putra Malaysia,
alternative email : syafiqahabdulghani at gmail.com
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