[gmx-users] rerun problem
David van der Spoel
spoel at xray.bmc.uu.se
Wed Nov 5 13:15:01 CET 2003
On Wed, 2003-11-05 at 12:54, Maira d'Alessandro wrote:
> I have just recalculated energy with the rerun option, but I have some
> with an overestimate of LJ (SR) values with respect to the original energy
> calculation. the Coulombian energy works good but the LJ is about 15000 KJ
> I used PME and shake for the simulation with 3.0.3
> I tryed to make rerun with 3.0.3 but it didn't work.
> Then I made the rerun with the 3.1.4 (without contraints) and it reproduced
> the energy components except for the LJ.
> can you give me some information about the way to obtain the correct LJ?
Can you give more details about what is different between the original
and the rerun?
> Maira D'Alessandro
> e-mail : m.dalessandro at caspur.it
> Post-Doc researcher
> University of Rome "Tor Vergata"
> Dep. of Chemical Science and Technology
> Viale della Ricerca Scientifica, 00133 Roma
> tel 0039(0)672594905
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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