[gmx-users] incorporating itp files

[Anton Feenstra]

David van der Spoel wrote:
> 
> On Wed, 27 Mar 2002, Senthil Kandasamy wrote:
> 
> >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
> >dppc64.pdb file.
> >The first order of business is to generate a .gro file, I guess.
> >So I typed pdb2gmx -f dppc64.pdb using forcefield option 0.
> 
> pdb2gmx is only for proteins.
> You can just use the pdb file as is (or convert it to gro with editconf).
> Use the itp file by manually creating a top file around it (see printed
> manual for the format).

If you downloaded all of Peters stuff, I think it also includes an
example simple .top file. Basically you only need to include the
general forcefield stuff (ffgmx.itp), spc water (spc.itp) and dppc
(dppc.itp) and define the system by specifying the number of molecules
of each sort that you use...

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
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