Hi all: I tried to produce the distribution of ethane using SD integrator of GROMACS 4.0. It appears that the distribution obtained from SD is different from the one obtained using MD. However, I can produce the distribution of Methane using SD that matches the one obtained using MD. Distibution is attached. All the files, including the tabluated potential (which I used for interactions among atoms), are attached. I am not sure if I am missing anything for ethane SD.
I would really appreciate if anyone can help me to find out why I am getting an unexpected distribution for ethane using SD integrator. Thanks, M. H. Rahman
table.xvg
Description: Binary data
distibution.eps
Description: PostScript document
ethane.gro
Description: Binary data
ethane.mdp
Description: Binary data
ethane.top
Description: Binary data
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