Thanks for your replies, Mark. What do you think about the current
DispCorr option in gromacs? Is it worth it trying it? Also, I wonder
whether using DispCorr for LJ + PME for Cb justifies reducing the cutoff
for non-bonded to 1 nm with the CHARMM force field, where 1.2 nm is
usually recommended.
Gianluca
On Wed, 28 Aug 2013, Mark Abraham wrote:
Secondarily, one could use the same cut-off for LJ and electrostatics,
and treat their respective lattice components however you like. This
simplifies implementations for computing short-ranged interactions,
while facilitating iso-accuracy load balancing across heterogeneous
compute units.
Mark
On Wed, Aug 28, 2013 at 10:08 AM, David van der Spoel
<sp...@xray.bmc.uu.se> wrote:
On 2013-08-28 09:31, rajat desikan wrote:
Hi,
What is LJ PME? I googled it and got this publication?
http://pubs.acs.org/doi/abs/10.1021/ct400146w
So, LJ will not be cut off at some r, but you will have a real+fourier
part
similar to electrostatics. Is that LJ PME? What are the advantages?
http://pubs.acs.org/doi/abs/10.1021/ct400140n
On Wed, Aug 28, 2013 at 12:36 PM, Mark Abraham
<mark.j.abra...@gmail.com>wrote:
Lennard-Jones PME is planned for 5.0
Mark
On Aug 28, 2013 8:36 AM, "Gianluca Interlandi"
<gianl...@u.washington.edu>
wrote:
Hi!
Just wondering whether gromacs has (or plans to implement) a correction
for the loss of long range LJ interactons? Something similar to
LJcorrection in NAMD or IPS in CHARMM.
Thanks!
Gianluca
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