[gmx-users] tip4p2005 with gromacs 4.6.5

Irem Altan irem.altan at duke.edu
Wed Feb 17 23:42:03 CET 2016


I would like to use TIP4P2005 with Gromacs 4.6.5 for a protein simulation with water. I have the .itp and .gro files for the model.
I am using a slightly modified version of the Amber forcefields, so I have a folder called amber99sb.ff in my working directory. I have added a file called tip4p2005.itp into that folder. I then tried the following:

pdb2gmx -f amber99sb.ff/ -water tip4p2005.itp -o box.gro -p topol.top

as well as

pdb2gmx -f amber99sb.ff/ -water tip4p2005 -o box.gro -p topol.top

both of which result in an error saying “invalid argument tip4p2005(.itp) for option -water”.

How can I get this to work?


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