On 6/14/13 7:03 PM, Parker de Waal wrote:
Thanks Justin!
I've updated the values accordingly. However can I ask where you found
these? I'm curious if there is a site that I missed while searching.
Cutoff values are described in the primary literature for the force field of
interest.
-Jus
Thanks Justin!
I've updated the values accordingly. However can I ask where you found
these? I'm curious if there is a site that I missed while searching.
Best,
Parker
On Fri, Jun 14, 2013 at 12:04 PM, Justin Lemkul wrote:
>
>
> On 6/14/13 10:45 AM, Parker de Waal wrote:
> > HI Maggin,
> >
>
On 6/14/13 10:45 AM, Parker de Waal wrote:
HI Maggin,
The Pressure came from NPT simulation, I apologize for the lack of
annotation. Here are some of the outputs of your suggested checks of
equilibrium
https://docs.google.com/spreadsheet/ccc?key=0Ao2bINpUakZ-dHpiZG9SOXhkX0JGNXlqTHBfQ1kwbnc&usp
HI Maggin,
The Pressure came from NPT simulation, I apologize for the lack of
annotation. Here are some of the outputs of your suggested checks of
equilibrium
https://docs.google.com/spreadsheet/ccc?key=0Ao2bINpUakZ-dHpiZG9SOXhkX0JGNXlqTHBfQ1kwbnc&usp=sharing
I'm currently looking into the rvdw
Hi, Parker,
gromos53a6 force field, rvdw=1, if it right ? please check.
Your ref_p = 1.0, So, Pressure average of 1.9 is come from which step? NVT,
NPT, md ?
Actually, we use: g_energy -f npt.edr -o pressure.xvg
to see if NPT has reached equilibrium.
g_energy -f nvt.edr
to see if NVT has
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