* Mark Abraham <[email protected]> [2009-01-07 00:13:00 +1100]:
Suman Chakrabarty wrote:On Tue, Jan 6, 2009 at 2:29 PM, Florian Dommert <[email protected]> wrote:Finally it would be very interested in a possiblity to switch off thevdw interactions easily. So far I used an appropiate topology files with C6and C12 set to zero. Is there an easier solution as using a table filled with zeros ?Zeroed tables will be considerably slower than zeroed parameters.Depending on the way the force field is organized, you might create a version of the force field files that zeroes out these parameters. Another possibility might be to using the preprocessor mechanism to define the VDW parameters only under some circumstances.
Thank you very much for the help. It seems I went the a good way with using a preprocessing command to define the zero VDW IA. Now I have to find where the difference in the calculation of the electrostatic forces. Perhaps somebody can tell me, where the forces get tabulated, that I can take a look at the code there ? Cheers, Flo
Mark _______________________________________________ gmx-users mailing list [email protected] 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
-- Florian Dommert Dipl.-Phys. Computational and Theoretical Softmatter & Biophysics group Frankfurt Institute for Advanced Studies Johann-Wolfgang-Goethe University Ruth-Moufang-Str. 1 60438 Frankfurt am Main Phone: +49(0)69 / 798 - 47529 Fax: +49(0)69 / 798 - 47611 EMail: [email protected] Home: http://fias.uni-frankfurt.de/~simbio/Florian_Dommert
pgpPgsFsJmdgA.pgp
Description: PGP signature
_______________________________________________ gmx-users mailing list [email protected] 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
