gleb solomentsev wrote:
Hi,
I am trying to make sure I am correctly implementing Flexible SPC water
into my system. I have looked at the manual and the mailing list and its
seems that all you need to do is add this line to your mdp file:
define = -DFLEX_SPC
However, I have also seen some posts in which the topology file is
edited. My question is, is this fine or do you also have to add lines to
the topology file? If modifying the topology file is not required then
to implement a flexible TIP4P model the mdp file line would be:
define = -DFLEX_TIP4P
Do I understand correctly?
Thanks very much for the help,
check the spc.itp or tip4p.itp files in share/gromacs/top
Gleb
_______________________________________________
gmx-users mailing list gmx-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 list gmx-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
