[gmx-users] incorporating itp files
senthilk at engin.umich.edu
Wed Mar 27 21:29:54 CET 2002
I want to practice running some simulations using GROMCACS before I jump
into my specific system.
So I downloaded some pdb files from Peter Tielemen's web site. I chose the
The first order of business is to generate a .gro file, I guess.
So I typed pdb2gmx -f dppc64.pdb using forcefield option 0.
The run created the topol.top and a conf.gro file. It also created a whole
list of itp files.
I am confused here. My understanding is that the itp file is an input to a
run providing topology information about a specific molecule.
In this case, DPPC is the molecule. But since DPPC seems to be included in
ffgmx.rtp, I figured that I did not need any other itp for DPPC.
Where am I wrong?
Also, if I want to use the topology parameters from Peter's dppc.itp file,
how do I do it?
If I sound naive, it is because I am...
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