[gmx-users] POL3 polarizable water model
Dear Gromacs users, I wonder whether or not the POL3 polarizable water model (Caldwell JW, Kollman PA (1995) J Phys Chem 99: 6208-6219.) can be incorporated in gmx with amber03 force field. Thanks in advance. Best regards ___ 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] POL3 polarizable water model
I believe the manual says that only the shell-on-a-spring model is supported by GROMACS for polarization. As far as I can recall, the POL3 model uses atomic multipoles, so tough luck for you... 2008/3/25, Bo Zhou [EMAIL PROTECTED]: Dear Gromacs users, I wonder whether or not the POL3 polarizable water model (Caldwell JW, Kollman PA (1995) J Phys Chem 99: 6208-6219.) can be incorporated in gmx with amber03 force field. Thanks in advance. Best regards ___ 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
Re: [gmx-users] POL3 polarizable water model
Bo Zhou wrote: Dear Gromacs users, I wonder whether or not the POL3 polarizable water model (Caldwell JW, Kollman PA (1995) J Phys Chem 99: 6208-6219.) can be incorporated in gmx with amber03 force field. Thanks in advance. IIRC this is a point polarizability model. This is not implemented. The recent Drude/Shell models by us and the Charmm crew do work. Best regards ___ 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 -- David van der Spoel, Ph.D. Molec. Biophys. group, Dept. of Cell Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755. [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se ___ 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
