Dear all,
I am a little bit confused about electrostatic force calculation
and need some clarification about PME.
I normaly use PME for electrostatic force
and rlist(=rcoulomb) is the parameter for real-space calculation.
As you know, rlist is related NS and nstlist (the neighbor list update
frequency).
If I set nstlist=10, the neighbor list does not change between successive NS.
Q : In the real-space calculation procedure of PME,
are the particles in the neighbor list only considered??
If it is, when a new particle comes into the rlist,
the PME calculation does not reflect the change until the next neighbor list
update.
Thanks,
Joon
------------------------------------------------------------------------------
Joonho Lee
Department of Mechanical Science and Engineering
3213 Beckman Institute
University of Illinois at Urbana-Champaign
405 N. Mathews Avenue
Urbana, IL 61801
Email: lee...@uiuc.edu
Phone: (217)778-9536
--
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/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/mailing_lists/users.php
