On 1/10/13 6:38 AM, ABEL Stephane 175950 wrote:
Dear All,
I would like to compute the end to end distribution for different parts (i.e.
hydrophobic and the polar) of several detergent molecules. I know that
g_polystat can do the job and indeed i can obtain the end-to-end distance of
the whole molecule (at least for the distance vs. time). But it is not clear
to me how to obtain the end to end distance values for the different parts of
my molecule with g_polystat.
g_polystat -h includes:
"The end-to-end distance is then determined using the first and the
last atom in the index group for each molecules."
As with nearly all Gromacs programs, you can give it an index file of whatever
subset of atoms you want.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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