[gmx-users] High pressure

[David van der Spoel]

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.
> 
You should also check the units of pressure (and time) if you use 
reduced units.

-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se