[gmx-users] regarding number of molecules effect

Mark Abraham Mark.Abraham at anu.edu.au
Thu Jan 26 23:49:48 CET 2012

On 26/01/2012 5:29 PM, priya thiyagarajan wrote:
> hello sir,
>   i like to ask you few basic questions..
> please help me with your answer...
> if i need to study the effect of biosurfactant  at different number of 
> molecules ie. for example at 50, 100, 20 molecules., i need to keep my 
> boxsize  and water molecules constant to
> study how my molecules responds at various concentration..

You cannot add surfactant to increase its concentration while keeping 
the number of water molecules and box size constant and the pressure 
normal. You should use less water as more surfactant is used.


> By keeping so ll give me correct result??
> if not tell me how can i do it..
> what are the other parameter i need to keep in mind while performing 
> my simulation at various molecule concentration..
> Thanking you,

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