bipin singh wrote:
Hello users,
I am getting the following warning during the grompp
---------------------------------------------------------------------------------
WARNING 1 [file md.mdp]:
Can not exclude the lattice Coulomb energy between energy groups
-----------------------------------------------------------------------------------
I am providing the following energy groups and energy exclusion group
in my mdp file
energygrps=Protein SOL
energygrp_excl=Protein Protein SOL SOL
Please suggest me, why I am getting the above error and how to get rid
of this error.
Presumably you're using PME for long-range electrostatics. The message you're
getting is grompp trying to help you realize that with PME it is not possible to
completely exclude all energetic terms, since the long-range mesh is always
calculated. Only short-range nonbonded interactions (LJ and Coulombic terms)
are excluded in the mechanism above.
-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 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
