Hovakim Grabski wrote:
Dear Gromacs users,
After running two different simulations, one Hypercin molecule solvated
in water and the other one with 2 Hypericin molecules solved in water as
well. After that I used g_energy to extract the kinetic energy of the
first simulation,but the values are pretty high (it's about 5400 kJ/mol
and for the second one is 28000 kJ/mol). I wonder if g_energy extracts
the energy values from the whole system including the water
molecules,and if it is so is there any way to extract the kinetic energy
values of the Hypericin molecules?
g_traj -okt -okr
Note that information derived from velocities does not correct for the presence
of constraints. You'll have to do that yourself.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list [email protected]
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 [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
