Re: [gmx-users] Calculating number of molecules to add in simulation box

[Smith, Micholas D.]

0.67 moles/L * 2440.78 nm^3  = 0.67 moles* 2.4408*x10^-21

0.67*6.022141x10^23 molecules * 2.4408*x10^-21 = 0.67 * 1470 molecules

0.67 * 1470 = 984.9 molecules

You would need ~985 molecules in your box to fulfill your molar concentration.


From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se 
 on behalf of Pandya, Akash 

Sent: Thursday, May 18, 2017 8:52 AM
To: gromacs.org_gmx-users@maillist.sys.kth.se
Subject: [gmx-users] Calculating number of molecules to add in simulation box

Hi all,

I'm trying to calculate the number of Glycine molecules to add into the 
simulation box. The molar concentration of glycine I'm using is 0.67M. My 
simulation box size is 2nm and the box volume is 2440.78nm^3. How would I 
calculate the number of glycine molecules to fulfil this molar concentration?


Best wishes,

Akash

--
Gromacs Users mailing list

* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a 
mail to gmx-users-requ...@gromacs.org.

-- 
Gromacs Users mailing list

* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a 
mail to gmx-users-requ...@gromacs.org.

[gmx-users] Calculating number of molecules to add in simulation box

[Pandya, Akash]

Hi all,

I'm trying to calculate the number of Glycine molecules to add into the 
simulation box. The molar concentration of glycine I'm using is 0.67M. My 
simulation box size is 2nm and the box volume is 2440.78nm^3. How would I 
calculate the number of glycine molecules to fulfil this molar concentration?


Best wishes,

Akash

-- 
Gromacs Users mailing list

* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a 
mail to gmx-users-requ...@gromacs.org.