[gmx-users] High pressure

[Mark Abraham]

Arnab Senapati wrote:
> Hi all,
>        I have simulated a system of LJ molecules. I have used reduced
> units. My box size was 8.58. No of molecule was 442. I have run a
> NVT simulation. The runtime was 200 ps. After simulation the
> reduced energy/per molecule i got was 4.29 which is acurate
> (checked from Hailee). But the pressure I got was around 50 bar.
> where it should be around 1 bar.
>     Can anybody please tell me what is the problem.

We probably can't tell if you've made an arithmetic and/or logical error 
in describing your physics in the .top file. However even if you are 
looking at average pressure over this time scale, it might not be 
accurate... see http://wiki.gromacs.org/index.php/Pressure

Mark