Re: [gmx-users] PME or SPME?
And the reason for this is that nobody has really used lagrangian- interpolation PME since smooth PME appeared in 1995 :-) Cheers, Erik On Aug 21, 2007, at 4:47 AM, Mark Abraham wrote: Jones de Andrade wrote: Hi all. Well, I have some kind of a didatic doubt: Ok, from what I can understand up to now, PME uses lagrande interpolation for the genaration of the grid, while SPME uses cardinal B-splines to do so. Is it correct? And if, so, gromacs implements PME or SPME (the manual states PME, but also states B-splines)? SPME. The GROMACS manual refers to the algorithm in ref 10 of the manual as PME, even though it is a modification of the original algorithm in ref 9, and that modification is often referred to as smooth PME. Mark ___ gmx-users mailing listgmx-users@gromacs.org http://www.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 ___ gmx-users mailing listgmx-users@gromacs.org http://www.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
[gmx-users] PME or SPME?
Hi all. Well, I have some kind of a didatic doubt: Ok, from what I can understand up to now, PME uses lagrande interpolation for the genaration of the grid, while SPME uses cardinal B-splines to do so. Is it correct? And if, so, gromacs implements PME or SPME (the manual states PME, but also states B-splines)? Thanks a lot in advance! Jones ___ gmx-users mailing listgmx-users@gromacs.org http://www.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
Re: [gmx-users] PME or SPME?
Jones de Andrade wrote: Hi all. Well, I have some kind of a didatic doubt: Ok, from what I can understand up to now, PME uses lagrande interpolation for the genaration of the grid, while SPME uses cardinal B-splines to do so. Is it correct? And if, so, gromacs implements PME or SPME (the manual states PME, but also states B-splines)? SPME. The GROMACS manual refers to the algorithm in ref 10 of the manual as PME, even though it is a modification of the original algorithm in ref 9, and that modification is often referred to as smooth PME. Mark ___ gmx-users mailing listgmx-users@gromacs.org http://www.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
