[gmx-users] g_sas

Ilya Chorny ichorny at maxwell.compbio.ucsf.edu
Fri Oct 24 21:29:01 CEST 2003

Can anyone help me or should I start working on my own utilities.



On Thu, 2003-10-23 at 16:51, Ilya Chorny wrote:
> Hello
> I ran the g_sas that came with the gromacs installation and I downloaded
> the most recent CVS version. I get completely different results. The
> original gives me more accurate results based on purely geometric
> arguments. The problem I have with the original version is that it gives
> me the same SAS per argon atom for an individual argon atom as compared
> with a string of argon atoms(i.e  A vs AAAAAA). Since water can't get in
> between the argon atoms I would expect a smaller SAS/Atom with the
> string. Am I doing something wrong?
> Ilya

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