[gmx-users] NVT simulation

[Daniel Larsson]

On May 6, 2008, at 8:37, Arnab Senapati wrote:

> Hi,
>   can anyone tell me how to run a NVT simulation in gromacs.


N and V are kept constant "by default". The temperature (average) can  
be kept constant by using one of the temperature coupling algorithms  
(Berendsen or Nosé-Hoover). Settings should be made in the .mdp file.  
Refer to the manual, the tutorial and material on the Gromacs  
homepage to learn more about the fundamental parts of performing  
simulations.

- Daniel


---

Daniel Larsson
Molecular Biophysics group
Department of Cell and Molecular Biology
Uppsala University

+46-18-471 4006 (phone)
+46-18-511 755  (fax)
http://xray.bmc.uu.se/~larsson
larsson at xray.bmc.uu.se