Saikat Banerjee wrote:
Hi all,
I am doing some simulations in binary solvent water and DMSO using
ffG43a6 forcefield. I need to calculate the composition fluctuation of
the solvent. I have done that with hand-written codes using the
trajectory files generated by GROMACS. I selected a sphere at a fixed
center and noted the number of water and DMSO molecules within that
cut-off. I would like to know if there are any methods to do the same
within GROMACS.
Have a look at:
g_dist -dist
-Justin
Thanking you,
Saikat
--
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Saikat Banerjee
Integrated Ph.D student
Prof B. Bagchi's group
Room no. 210
Solid State and Structural Chemistry Unit (SSCU)
Indian Institute of Science
Bangalore-560012
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========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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