hello gmx users I want to ask a couple of questions. 1) how gromacs calculates coulomb 14 interactions ; is it the same way as it calculates the other coulomb interactions; I want Coulomb 1-4 to be calculated with eq 4.156 page 86 of manual v4.0 is it possible2) is the coulomb-SR part of the coulomb energies calculated with eq 4.158 page 86 of manual v4.0. Are the terms: direct Space and Short range the same thing?3)how can someone compare the ewald summation method as it is writen by default (I have attached the file with Ewald summation equation) with the one it is proposed at page 86 of manual?? thanks in advance thanasis
Ewald.docx
Description: application/vnd.openxmlformats-officedocument.wordprocessingml.document
-- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
