>> Hello, I want to set the density of the box (e.g. set 1 g/ml for >> the water box). I use the density option in the editconf, then use the >> genbox to generate the box, but the result of the density is not what I >> setted. How can I do ?
It seems to be much easier in your case to calculate the needed MD box dimensions by hand and edit your conf.gro (last line). You have mass of the box and you have the desired density, so the volume = mass/density. >> I have another question, I don't find the tip3p.gro and spce.gro >> water model in the top file, only have the .itp document. if I want to >> generate the TIP3P water box, how can I do, or where can I get the >> tip3p.gro and spce.gro documents? You may use spc216.gro as a starting point for all 3-opint waters. As MD runs, SPC "will become" TIP3P or other one based on the data in ITP topology file. -- Dr. Vitaly Chaban http://chaban.at.ua -- 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
