[gmx-users] genbox using tip5p water results in too few number of water molecules
jw.a.feng at gmail.com
Sun Oct 7 19:58:52 CEST 2007
I used genbox (version 3.3.1 and 3.3.2) to create a 1nm box of SPC,
TIP4P and TIP5P water with "
genbox -cs <water model>.gro -box 1 1 1". The TIP5P box contains half
the number of water molecules compared to TIP4P and SPC.
SPC: 33 SOL molecules, density=987.205 (g/l)
TIP4P: 31 SOL molecules
TIP5P: 15 SOL molecules
Can anyone please explain this? How do I get genbox to create a box
with the right number of TIP5P water molecules.
Jianwen A Feng
Center for Computational Biology
Washington University in St. Louis
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