[gmx-users] gmx velacc
Gregory Poon
gpoon at gsu.edu
Sat Aug 20 02:58:40 CEST 2016
Hello to everyone:
I am trying to use velacc to compute the diffusion constant of a
globular protein that I have simulated for 100 ns. I am having a hard
time figuring out how to have the index.ndx file "the index group
consist of molecule numbers instead of atom numbers." What exactly are
"molecule numbers"? I have tried to google and looked at previous posts
on the mailing list to no avail.
Thanks in advance,
Gregory
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