[gmx-users] Creating .top, .gro, .ndx, .itp files for TIP5Pwater
jesbman at rediffmail.com
Sun Nov 18 08:42:45 CET 2007
Thanks David for the reply.
I was able to build topology file from the info given in the top directory. In contrast to the .gro file for TIP5P box, containing 516 water molecules, given at the top directory, I need a specific box size with exact number of water molecules (258 in 20.1* 20.1 * 20.1) in order to match the experimental density 0.997 gm/cm3. So, I need to create the .gro file and when I tried to create it with pdb2gmx -o tip5p.pdb, it didn't work as I mentioned earlier!!!
How can I build up the .gro file for my water box.
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