I appologise with the below, I got entropy and enthalpy confused for a mement. Funny.
Stephan
Gesendet: Dienstag, 11. Juni 2013 um 23:54 Uhr
Von: "lloyd riggs" <lloyd.ri...@gmx.ch>
An: "Discussion list for GROMACS users" <gmx-users@gromacs.org>
Betreff: Aw: [gmx-users] Enthalpy Confusion
Von: "lloyd riggs" <lloyd.ri...@gmx.ch>
An: "Discussion list for GROMACS users" <gmx-users@gromacs.org>
Betreff: Aw: [gmx-users] Enthalpy Confusion
If you only want the total for the system or a delta for an entire run, indexed group there of, covarience (covar/aneig) does a good job. I found neither actually fit, but the covarience does, or if you do it by hand using only LJ parmeters for the indexed sets, however I was using proteins, so for the fluid system ?, but it took some publication look ups that were quite old. (well not that old 1980's)
Stephan
Gesendet: Dienstag, 11. Juni 2013 um 20:09 Uhr
Von: "Jeffery Perkins" <jeffery.perk...@ufv.ca>
An: gmx-users@gromacs.org
Betreff: [gmx-users] Enthalpy Confusion
Von: "Jeffery Perkins" <jeffery.perk...@ufv.ca>
An: gmx-users@gromacs.org
Betreff: [gmx-users] Enthalpy Confusion
This may just be me not understanding what I'm looking at, but I'm trying to
get the Enthalpy of a simple test system of LJ fluid, running version 4.5.4
initially I've tried using the enthalpy option in g_energy but I noticed
that if i compare that value to H=U+pV using either the average or the
instantaneous values from g_energy switched over to SI so that there is no
issue there, the results are different (manual calculation is around 2x the
g_energy result).
So the question is, what am I overlooking in the analysis of the data i
have?
--
View this message in context: http://gromacs.5086.x6.nabble.com/Enthalpy-Confusion-tp5009053.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
get the Enthalpy of a simple test system of LJ fluid, running version 4.5.4
initially I've tried using the enthalpy option in g_energy but I noticed
that if i compare that value to H=U+pV using either the average or the
instantaneous values from g_energy switched over to SI so that there is no
issue there, the results are different (manual calculation is around 2x the
g_energy result).
So the question is, what am I overlooking in the analysis of the data i
have?
--
View this message in context: http://gromacs.5086.x6.nabble.com/Enthalpy-Confusion-tp5009053.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
