[gmx-users] Energies in simulation

Payman Pirzadeh ppirzade at ucalgary.ca
Mon Jun 8 19:01:58 CEST 2009


I am using my own water model which I developed its .itp file. When
simulation is done after 1ns and energy is kinetic and potential energies
are analyzed, the kinetic value is almost OK, but the potential energy is
almost half of the value reported in literature and another MD code that I
am currently using. I double-checked the parameters I gave in the .itp with
TIP4P and TIP5P to make sure everything is correct in format and unit. But I
can not figure out the problem. Any ideas?





-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090608/432d47d9/attachment.html>

More information about the gromacs.org_gmx-users mailing list