[gmx-users] Re: v-rescale
blind.watchmaker at yahoo.com
Thu Sep 20 09:18:02 CEST 2012
Thanks for your response.
Rather than dragging this thread too far off-topic, I'll direct you back to
my thread, where I have just posted additional details. I took a warning
message from GROMACS a bit too literally and it caused me to use conditions
that blew up my simulations.
I am interested in your protocol for "the typical equilibration." If this
is in fact standardized, do you have a reference? It doesn't match up with
anything in the tutorial files I have been using to run my own simulations.
Admittedly, those files are from GROMACS 3.3, and the procedures may be a
bit out of date.
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