[gmx-users] D value

Dinesh Pinisetty dpinis1 at lsu.edu
Tue Mar 22 00:41:19 CET 2005

Respected Dr.Warren,
        Thanks a lot for your reply.But how to calculate the number of A
molecules present in the bilayer.By simple visualization it is very
difficult I guess.Is there any GROMACS command which gives us the number of
A molecules present within the bilayer.
 Thanking you,
Yours sincerely,

From:gmx-users-bounces at gromacs.org on 03/22/2005 08:36 AM ZE11

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Subject:    Re: [gmx-users] D value

      I have a question regarding the diffusion coefficient(D).I have run a
simulation of a bilayer with mixture of 'A' and 'water' on either side of
the bilayer.Now how to find diffusion coefficient(D) of
1)'A'in the bilayer.
Create an index group of the A molecules within the bilayer, then calculate
D for those molecules.

Catch ya,

Dr. Dallas Warren
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9574
When the only tool you own is a hammer, every problem begins to resemble a
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