[gmx-users] osmolytes box generation in gromacs

Dallas Warren dallas.warren at monash.edu
Mon Nov 6 00:18:44 CET 2017

It's just a simple chemistry calculation that you will have learned in
secondary school chemistry:

n(glycine) = [glycine] * Vol(box)
Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble a nail.

On 3 November 2017 at 05:31, ISHRAT JAHAN <jishrat17 at gmail.com> wrote:
> Dear all,
> I want to make 3M glycine box of size 6,6,6 in gromacs.can anyone tell me
> how to find the number of glycine molecule required for making 3M glycine
> box.
> Thanks in advance.
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