[gmx-users] Free Volume-Pass11

[Alessandro Mattozzi]

I tried to find it but did not suceed. Do you have tips?
Thanx

Alessandro Mattozzi
M.Phil., Ph.D. student
Dept. of Fibre and Polymer Technology
Royal Institute of Technology
Stockholm, Sweden



-----Original Message-----
From: gmx-users-bounces at gromacs.org on behalf of David van der Spoel
Sent: Wed 5/17/2006 11:58 AM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Free Volume
 
Alessandro Mattozzi wrote:
> Hi All
> I was wondering if there is any built-in function for the calculation of 
> free-volume distribution in a polymer system.
> Thanks a lot

not really, but you could try to use the pass11 program (not gromacs), 
which places small balls in empty spaces and then count them.

You are of course welcome to contribute a new analysis tool :)
> Regards
> Alessandro Mattozzi
> Dept. of Fibre and Polymer Technology
> Royal Institute of Technology
> Stockholm, Sweden
> 
> 
> Alessandro Mattozzi
> M.Phil., Ph.D. student
> Dept. of Fibre and Polymer Technology
> Royal Institute of Technology
> Stockholm, Sweden
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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