Preso appuntamento per sabato mattina...di al papa' che si tenga libero!!!
Ivan
On 02/06/2014 11:09 AM, Szilárd Páll wrote:
PS: The buffer is automatically calculated based on the
verlet-buffer-drift set in the mdp file, for more details see the
appendix of http://dx.doi.org/10.1016/j.cpc.2013.06.003.
--
Szilárd
On Thu, Feb 6, 2014 at 11:04 AM, Szilárd Páll <pall.szil...@gmail.com> wrote:
Exactly. The penalty of large nstlist is large buffer (rlist), but up
to 40-50 with CPUs and up to 100 with GPUs is quite realistic.
Hint: in 4.6.x you can use GMX_NSTLIST to override the value set in
the mdp. From 5.0 there will be a command line option.
Cheers,
--
Szilárd
On Thu, Feb 6, 2014 at 2:29 AM, yunshi11 . <yunsh...@gmail.com> wrote:
In a MD run with Verlet cutoff scheme, can I set nstlist as large as
possible? Like 100 or 1000?
Thanks,
Yun
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.
--
------
Ivan Gladich, Ph.D.
Research Assistant
International School for Advanced Studies (SISSA)
Via Bonomea 265, I-34136, Trieste,
Italy
Room: 331
Tel: +390403787335
e-mail: iglad...@sissa.it
web page: http://people.sissa.it/~igladich/
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.
