Re: system becomes very large when set LangevinPiston on

From: Xiaoqing Wang (namdwxq_at_126.com)
Date: Tue Jul 26 2005 - 04:48:13 CDT

Hi,

What's the unit of the item PRESSURE of output file?
In the equil.namd input script file the LangevinPistonTarget is set to
1.01325(bar). In my output file the PRESSURE is about 0 in the end. But
in the output(equil.log) file which I downloaded from
http://www.ks.uiuc.edu/Research/namd/tutorial/NCSA2002/hands-on/sample/
the PRESSURE value is about 1000 in the end.

Sincerely,
Xiaoqing

在2005年07月25日的11:06,Xiaoqing Wang写道:
> Dear all,
>
> I downloaded "fftw-linux-amd64.tar.gz" and "tcl-linux-amd64.tar.gz" from
> http://www.ks.uiuc.edu/Research/namd/libraries/ and plugins for
> LINUXAMD64 and "charm-net-linux-amd64.tar.gz" from
> http://charm.cs.uiuc.edu/autobuild/bin/ and NAMD_2.5_Source.tar.gz.
>
> I compiled NAMD with
> ./config tcl fftw plugins Linux-amd64-g++
> ./make
>
> I download input files from web site :
> http://www.ks.uiuc.edu/Research/namd/tutorial/NCSA2002/hands-on/sample/
> and run "namd2 equil.namd>equil.log" on AMD64 opteron.
>
> When run equilibrate with langevinPiston on
> ---------------------------------------------
> # equilibrate volume with CAs restrained
> langevinPiston on
> run 5000
> output equil_ca
> ---------------------------------------------
> the systerm becomes very large and disperse.
>
> I compiled many times and run many other examples and found that all of
> the systerms become disperse when set "langevinpiston on". I don't know
> why the pressure value is incorrect and the pressure control can't work.
>
>
> Any tips would be greatly appreciated!
>
> Sincerely,
> Xiaoqing
>
>
>
>
>
>
>
>

-- 
--Xiaoqing
Wuhan University
Wuhan 430072
China

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