[gmx-users] Problem sasa 3.2.1 vs 3.3.2
acb15885 at uprm.edu
Wed Sep 24 18:55:12 CEST 2008
Thank you for your answer. Today I send the email directly to David and Erik.
I hove they could help me. I will post the answer in the list. Thank you.
On Thursday 18 September 2008 03:59:29 pm Tsjerk Wassenaar wrote:
> Hi Anthony,
> It's not even that different. The order is swapped (the colors) and
> the most notable difference is that the noise is higher in the newer
> version. The running averages will probably give very similar results.
> Still interesting to know what happened to the noise. The answer is
> probably in the source (and may be in a head belonging to a
> On Thu, Sep 18, 2008 at 3:39 PM, Anthony Cruz <acb15885 at uprm.edu> wrote:
> > Hi users:
> > Recently I run a simulation of a protein in DMSO with GROMACS 3.2.1. I
> > make the analysis with GROMACS 3.3.2 and GROMACS 3.2.1 . When I do the
> > sasa analysis I observe differences in the sasa values between the two
> > versions. The total sasa seems to be same in the two graphs but the
> > hydrophobic and hydrophilic looks very different (see attached pictures).
> > What could be the problem? Which version will be the best for analysis?
> > Cheers,
> > Anthony
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