Anyone can help? Please... On Thu, Feb 2, 2012 at 1:51 PM, Steven Neumann <s.neuman...@gmail.com>wrote:
> Dear Gmx Users, > > My system consists of Protein attached to the surface (water solution) > I am trying to calculate equilibrium distance - dependent (from my > surface) distributions of residues (e.g. polar) in my system collected in > the mass fraction. So in this case I am interested in only one coordinate > (X) which perpendicular to my surface. I assume to use just last 5-10 ns > (out of 100ns) as an equilibrium. > > Is there any way to use g_rdf for this purpose? > > Or shall I use g_dist, calculate distances of each residue (e.g. from > polar residues) for last 5-10 ns, take X coordinate, average it over time > and multiply by its mass? > > Do you have any suggestions? > > Thank you, > > Steven >
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