On 3/02/2012 3:17 AM, dina dusti wrote:
Dear Prof
Thank you very much from your response.
She said me:
"In g_dist, when you select two groups for distance calculation, it
computes the distance between COM's of groups. Now, what is expected
for the distance between the micelle's COM and the COM of (e.g.) head
groups? Clearly, it's near zero ! So you should first calculate the
distance for each group separately and then average over all distances."
But I didn't understand what was her mean about "you should first
calculate the distance for each group separately and then average over
all distances.", because I did g_dist between micelle and for example
head group and then used g_analyze for dist.xvg and I had the quantity
near zero!!!
This can be done more efficiently with g_bond, treating each
head-to-tail distance as a "bond".
Mark
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