Thomas Schlesier wrote:
Dear all,
what is the reason, that the tabulated potential must go till r_c+1 (r_c
= cut-off radius) and not only up to r_c?
I think we only calculate the interactions till r_c and truncate the
rest. So everything behind r_c would be redundant information (due to
the truncation it would be set to 0).
If this would be right, i could fill everything from r_c to r_c+1 with
0's, but this sounds to easy.
Please see the explanation in section 7.3.12 of the manual, specifically the
"table-extension" keyword.
-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
